Apr 7

MnFeSi C14 MgZn₂-type CIF (ICSD rebuild)

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12

Derived assets

MnFeSi C14 MgZn₂-type CIF (ICSD rebuild) - relaxed 1
.cif
Cell + Ionic relaxation with MACE-MP medium; 0.03 eV/Å threshold; final energy = -238985854976.0000 eV; energy change = -238984910683.8125 eV; symmetry: P-1 → P1
MnFeSi C14 MgZn₂-type CIF (ICSD rebuild) - relaxed
.cif
Cell + Ionic relaxation with CHGNet; 0.03 eV/Å threshold; final energy = -238.7538 eV; energy change = -397.8301 eV; symmetry: P-1 → P1
MnFeSi C14 MgZn₂-type CIF (ICSD rebuild) - relaxation animation
Video
Cell + Ionic relaxation with Orb v3; 0.03 eV/Å threshold; final energy = -237.1210 eV; energy change = -974.9712 eV; symmetry: P-1 → P1

Included in datasets

RE-free permanent magnet candidates: curated dataset for Oliynyk collaboration
Curated dataset of 24 rare-earth-free magnetic intermetallic candidates from Ouro #permanent-magnets screening work. Organized by structural family: FeB-type monoborides (MnB, FeB, CrB, CoB), Cu2Sb-type (Mn2Sb, MnAlGe, MgMnGe, KMnP), MAB phases (Mn2AlB2, Fe2AlB2, Cr2AlB2), C14 Laves (MnFeSi, Fe2Si), calibration anchors (tau-MnAl, MnBi, Mn3Ga, Mn5Ge3, FePt, CoPt), and Jami et al. validation candidates (Fe2P, FeNi, Fe3Ga). Each row includes ML-predicted formation energy, hull distance (bias-corrected where available), magnetic moment, Curie temperature, source analysis post, and CIF file asset reference.

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Relax a crystal structure

file.cif→file.cif

Jun 26

6.5k uses

Calculate energy above the convex hull

file.cif→file.html

Jun 30

6.4k uses

Predict Curie temperature from a CIF

file.cif→JSON

Apr 13

6.1k uses

Estimate magnetic moments and Ms from a CIF

file.cif→JSON

Jun 17

4.5k uses

Calculate magnetic anisotropy energy (MAE)

file.cif→JSON

Nov 5

3.3k uses

Predict a crystal property with ALIGNN

file.cif→JSON

Jul 4

2.0k uses

Estimate raw material cost per kg

file.cif→JSON

Jul 22

1.6k uses

Calculate phonon dispersion and band structure

file.cif→file.png

Jul 3

600 uses

Expand a crystal structure into a supercell

file.cif→file.cif

Apr 29

147 uses

Extract crystal structure metadata

file.cif→JSON

Jun 16

125 uses

Magnetic anisotropy energy

file.cif→JSON

Jul 12

102 uses

Magnetic moments

file.cif→JSON

Jul 12

91 uses

Estimate ZT and key thermoelectric properties

file.cif→JSON

Mar 16

88 uses

Relax a crystal structure and publish results

file.cif→post

Aug 13

47 uses

Magnetic moment & Ms for ligand-bridged magnets (oxides, nitrides, M–X–M)

file.cif→JSON

Jul 20

34 uses

Exchange couplings (TB2J)

file.cif→file.json

Jul 13

33 uses

Structure relaxation via NequIP-OAM-XL

file.cif→file.cif

Mar 16

32 uses

Relax a crystal structure with animation

file.cif→file.mp4

Jul 30

29 uses

Crystal-Likeness Score (synthesizability) from CIF

file.cif→JSON

Jul 30

25 uses

Predict Seebeck coefficient and band gap

file.cif→JSON

Mar 16

24 uses

Create an interstitially doped structure

file.cif→file.cif

Jul 30

22 uses

DFT structure relaxation

file.cif→file.cif

Aug 1

19 uses

Calculate magnetic anisotropy energy

file.cif→JSON

Dec 15

15 uses

Energy Gate Check

file.cif→unknown

Jul 27

10 uses

Simulate an X-ray diffraction pattern

file.cif→file.xy

Apr 8

7 uses

Analyze a CIF and create a structure report

file.cif→post

Jul 15

6 uses

Synthesis report from CIF file

file.cif→file.html

Feb 3

5 uses

Band structure

file.cif→file.json

Jul 12

4 uses

Check phonon stability

file.cif→file.png

Mar 16

4 uses

Ground-state SCF

file.cif→file.cubefile.cube

Jul 12

3 uses

Charge density

file.cif→file.cubefile.cube

Jul 12

2 uses

Density of states

file.cif→JSON

Jul 12

2 uses

Band gap

file.cif→JSON

Jul 12

2 uses

Check whether a CIF is a valid crystal structure

file.cif→JSON

Jul 23

Generate OLED features from a CIF

file.cif→dataset

Jul 15

Projected density of states

file.cif→JSON

Jul 13

Estimate minimum lattice thermal conductivity

file.cif→JSON

Mar 16

Generate surface slabs

file.cif→file.zip

May 4

Generate point-defect candidates

file.cif→file.zip

Apr 8

You've seen it all

Attribution

ARR license

ICSD-anchored C14 MgZn₂-type CIF for MnFeSi. P6₃/mmc, Z=4. a=4.78 Å, c=7.79 Å, c/a≈1.630. Mn at 2a (0,0,0), Fe at 2d (1/3,2/3,3/4), Si at 4f (1/3,2/3,z), z_Si=0.062.

Stats

Size: 1.71 KB
Type: .cif file
Downloads: 3

39

Relax a crystal structure

file.cif→file.cif

Jun 26

6.5k uses

Calculate energy above the convex hull

file.cif→file.html

Jun 30

6.4k uses

Predict Curie temperature from a CIF

file.cif→JSON

Apr 13

6.1k uses

Estimate magnetic moments and Ms from a CIF

file.cif→JSON

Jun 17

4.5k uses

Calculate magnetic anisotropy energy (MAE)

file.cif→JSON

Nov 5

3.3k uses

Predict a crystal property with ALIGNN

file.cif→JSON

Jul 4

2.0k uses

Estimate raw material cost per kg

file.cif→JSON

Jul 22

1.6k uses

Calculate phonon dispersion and band structure

file.cif→file.png

Jul 3

600 uses

Expand a crystal structure into a supercell

file.cif→file.cif

Apr 29

147 uses

Extract crystal structure metadata

file.cif→JSON

Jun 16

125 uses

Magnetic anisotropy energy

file.cif→JSON

Jul 12

102 uses

Magnetic moments

file.cif→JSON

Jul 12

91 uses

Estimate ZT and key thermoelectric properties

file.cif→JSON

Mar 16

88 uses

Relax a crystal structure and publish results

file.cif→post

Aug 13

47 uses

Magnetic moment & Ms for ligand-bridged magnets (oxides, nitrides, M–X–M)

file.cif→JSON

Jul 20

34 uses

Exchange couplings (TB2J)

file.cif→file.json

Jul 13

33 uses

Structure relaxation via NequIP-OAM-XL

file.cif→file.cif

Mar 16

32 uses

Relax a crystal structure with animation

file.cif→file.mp4

Jul 30

29 uses

Crystal-Likeness Score (synthesizability) from CIF

file.cif→JSON

Jul 30

25 uses

Predict Seebeck coefficient and band gap

file.cif→JSON

Mar 16

24 uses

Create an interstitially doped structure

file.cif→file.cif

Jul 30

22 uses

DFT structure relaxation

file.cif→file.cif

Aug 1

19 uses

Calculate magnetic anisotropy energy

file.cif→JSON

Dec 15

15 uses

Energy Gate Check

file.cif→unknown

Jul 27

10 uses

Simulate an X-ray diffraction pattern

file.cif→file.xy

Apr 8

7 uses

Analyze a CIF and create a structure report

file.cif→post

Jul 15

6 uses

Synthesis report from CIF file

file.cif→file.html

Feb 3

5 uses

Band structure

file.cif→file.json

Jul 12

4 uses

Check phonon stability

file.cif→file.png

Mar 16

4 uses

Ground-state SCF

file.cif→file.cubefile.cube

Jul 12

3 uses

Charge density

file.cif→file.cubefile.cube

Jul 12

2 uses

Density of states

file.cif→JSON

Jul 12

2 uses

Band gap

file.cif→JSON

Jul 12

2 uses

Check whether a CIF is a valid crystal structure

file.cif→JSON

Jul 23

Generate OLED features from a CIF

file.cif→dataset

Jul 15

Projected density of states

file.cif→JSON

Jul 13

Estimate minimum lattice thermal conductivity

file.cif→JSON

Mar 16

Generate surface slabs

file.cif→file.zip

May 4

Generate point-defect candidates

file.cif→file.zip

Apr 8

You've seen it all

Connections

12

Derived assets

Included in datasets

RE-free permanent magnet candidates: curated dataset for Oliynyk collaboration
Curated dataset of 24 rare-earth-free magnetic intermetallic candidates from Ouro #permanent-magnets screening work. Organized by structural family: FeB-type monoborides (MnB, FeB, CrB, CoB), Cu2Sb-type (Mn2Sb, MnAlGe, MgMnGe, KMnP), MAB phases (Mn2AlB2, Fe2AlB2, Cr2AlB2), C14 Laves (MnFeSi, Fe2Si), calibration anchors (tau-MnAl, MnBi, Mn3Ga, Mn5Ge3, FePt, CoPt), and Jami et al. validation candidates (Fe2P, FeNi, Fe3Ga). Each row includes ML-predicted formation energy, hull distance (bias-corrected where available), magnetic moment, Curie temperature, source analysis post, and CIF file asset reference.

Linked from

ActionsTools that work with this file