Aug 25

MnBi (P6_3/mmc) - DFT relaxed

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Created by route

DFT structure relaxation

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14

Inputs

MnBi LTP 2x2x2 supercell (Enkhtur-Odkhuu 2025 reference)
.cif
Paper-derived LTP MnBi reference/control structure for the Enkhtur & Odkhuu (Sci. Rep. 15, 36792, 2025) verification: NiAs-type P63/mmc, 2x2x2 supercell (16 Mn @ 2a, 16 Bi @ 2c), a=4.286 A, c=6.118 A, density 9.005 g/cm3, min pair distance 2.909 A. Paper claims for this phase: Ku = -0.3 MJ/m3 (in-plane at 0 K DFT), MC Tc ~ 750 K; experimental Tc ~ 630 K.

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Predict Curie temperature from a CIFsuccess
Estimate magnetic moments and Ms from a CIFsuccess
Estimate magnetic moments and Ms from a CIFsuccess

Relax a crystal structure

file.cif→file.cif

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Calculate energy above the convex hull

file.cif→file.html

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Predict Curie temperature from a CIF

file.cif→JSON

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Estimate magnetic moments and Ms from a CIF

file.cif→JSON

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5.0k uses

Predict a crystal property with ALIGNN

file.cif→JSON

Jul 4

2.0k uses

Estimate raw material cost per kg

file.cif→JSON

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Calculate phonon dispersion and band structure

file.cif→file.png

Jul 3

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Magnetic moments

file.cif→file.cif

Jul 12

201 uses

Magnetic anisotropy energy

file.cif→JSON

Jul 12

190 uses

Expand a crystal structure into a supercell

file.cif→file.cif

Apr 29

153 uses

Extract crystal structure metadata

file.cif→JSON

Jun 16

125 uses

Exchange couplings (TB2J)

file.cif→file.json

Jul 13

84 uses

Score a rare-earth-free magnet candidate

file.cif→JSON

Aug 28

62 uses

DFT structure relaxation

file.cif→file.cif

Aug 1

59 uses

Structure sanity card for a CIF

file.cif→JSON

Aug 8

48 uses

Relax a crystal structure and publish results

file.cif→post

Aug 13

47 uses

Ground-state SCF

file.cif→file.cubefile.cube

Jul 12

39 uses

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

file.cif→JSON

Jul 20

36 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

31 uses

Predict Seebeck coefficient and band gap

file.cif→JSON

Mar 16

28 uses

Crystal-Likeness Score (synthesizability) from CIF

file.cif→JSON

Jul 30

26 uses

Create an interstitially doped structure

file.cif→file.cif

Jul 30

22 uses

Energy Gate Check

file.cif→unknown

Jul 27

16 uses

Magnetic ordering (FM vs AFM)

file.cif→file.ciffile.zip

Sep 4

15 uses

Analyze a CIF and create a structure report

file.cif→post

Jul 15

7 uses

Simulate an X-ray diffraction pattern

file.cif→file.xy

Apr 8

7 uses

Check phonon stability

file.cif→file.png

Mar 16

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

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

1 use

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

Cell + ionic relaxation with ABACUS DFT; 0.04 eV/Å threshold; final energy = -10379.3417 eV; energy change = -0.0102 eV

Stats

Size: 884 B
Type: .cif file
Downloads: 2

Created by route

DFT structure relaxation

39

Relax a crystal structure

file.cif→file.cif

Jun 26

6.9k uses

Calculate energy above the convex hull

file.cif→file.html

Jun 30

6.6k uses

Predict Curie temperature from a CIF

file.cif→JSON

Apr 13

6.3k uses

Estimate magnetic moments and Ms from a CIF

file.cif→JSON

Jun 17

5.0k 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

1.7k uses

Calculate phonon dispersion and band structure

file.cif→file.png

Jul 3

656 uses

Magnetic moments

file.cif→file.cif

Jul 12

201 uses

Magnetic anisotropy energy

file.cif→JSON

Jul 12

190 uses

Expand a crystal structure into a supercell

file.cif→file.cif

Apr 29

153 uses

Extract crystal structure metadata

file.cif→JSON

Jun 16

125 uses

Exchange couplings (TB2J)

file.cif→file.json

Jul 13

84 uses

Score a rare-earth-free magnet candidate

file.cif→JSON

Aug 28

62 uses

DFT structure relaxation

file.cif→file.cif

Aug 1

59 uses

Structure sanity card for a CIF

file.cif→JSON

Aug 8

48 uses

Relax a crystal structure and publish results

file.cif→post

Aug 13

47 uses

Ground-state SCF

file.cif→file.cubefile.cube

Jul 12

39 uses

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

file.cif→JSON

Jul 20

36 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

31 uses

Predict Seebeck coefficient and band gap

file.cif→JSON

Mar 16

28 uses

Crystal-Likeness Score (synthesizability) from CIF

file.cif→JSON

Jul 30

26 uses

Create an interstitially doped structure

file.cif→file.cif

Jul 30

22 uses

Energy Gate Check

file.cif→unknown

Jul 27

16 uses

Magnetic ordering (FM vs AFM)

file.cif→file.ciffile.zip

Sep 4

15 uses

Analyze a CIF and create a structure report

file.cif→post

Jul 15

7 uses

Simulate an X-ray diffraction pattern

file.cif→file.xy

Apr 8

7 uses

Check phonon stability

file.cif→file.png

Mar 16

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

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

1 use

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

14

Inputs

MnBi LTP 2x2x2 supercell (Enkhtur-Odkhuu 2025 reference)
.cif
Paper-derived LTP MnBi reference/control structure for the Enkhtur & Odkhuu (Sci. Rep. 15, 36792, 2025) verification: NiAs-type P63/mmc, 2x2x2 supercell (16 Mn @ 2a, 16 Bi @ 2c), a=4.286 A, c=6.118 A, density 9.005 g/cm3, min pair distance 2.909 A. Paper claims for this phase: Ku = -0.3 MJ/m3 (in-plane at 0 K DFT), MC Tc ~ 750 K; experimental Tc ~ 630 K.