Sep 4

tau-MnAlC literature structure (P4/mmm, 9 atoms, C in Al-plane 1d void)

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Mn4Al4C phase diagram
.html
Phase diagram of Mn4Al4C with Orb v3 conservative inf MPA; eabovehull: 0.222126 eV/atom; predicted_stable: False

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Rare-earth-free magnet candidates
Single source of truth for the rare-earth-free permanent magnet discovery program (quest 01a06c81). One row per (candidate, attempt). Schema follows skills/discovery-loop.md: property columns carry values only with action receipts in actionids; stage/status enums gate tier-2 spend; ciffileid is a file-asset reference. Excluded elements: La through Lu, Sc, Y. Row hypothesisid='schema-v1' is a schema probe, not a candidate.

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Magnetic ordering (FM vs AFM)

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Analyze a CIF and create a structure report

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Simulate an X-ray diffraction pattern

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Band structure

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Check phonon stability

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Charge density

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Density of states

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Band gap

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Check whether a CIF is a valid crystal structure

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Generate OLED features from a CIF

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Projected density of states

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Attribution

ARR license

Literature tau-carbide structure for Mn4Al4C (= MnAlC), built from the Vero et al. 2023 model (JAP 134, 153902): L1_0 sublattice, C at the 1d interstitial void in the Al plane (4 Al in-plane + 2 Mn axial coordination). 9-atom P4/mmm cell, 2x2x1 supercell of L1_0 tP2 MnAl (a=2.792, c=3.584). Validated: P4/mmm at symprec 0.01/0.1, Mn4Al4C, 9 sites, density 5.05 g/cm3, dmin 1.79 A (C-Mn axial). Built to close the structure-level blind spot in the SMACT-Crystalite funnel (random CSP landed on a 3-atom P4mm cell for this composition).

Stats

Size: 1.5 KB
Type: .cif file
Downloads: 4

40

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

6.2k uses

Estimate magnetic moments and Ms from a CIF

file.cif→JSON

Jun 17

4.8k 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

632 uses

Magnetic anisotropy energy

file.cif→JSON

Jul 12

152 uses

Magnetic moments

file.cif→JSON

Jul 12

149 uses

Expand a crystal structure into a supercell

file.cif→file.cif

Apr 29

149 uses

Extract crystal structure metadata

file.cif→JSON

Jun 16

125 uses

Estimate ZT and key thermoelectric properties

file.cif→JSON

Mar 16

91 uses

Exchange couplings (TB2J)

file.cif→file.json

Jul 13

84 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

Score a rare-earth-free magnet candidate

file.cif→JSON

Aug 28

35 uses

Structure sanity card for a CIF

file.cif→JSON

Aug 8

34 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

30 uses

DFT structure relaxation

file.cif→file.cif

Aug 1

28 uses

Predict Seebeck coefficient and band gap

file.cif→JSON

Mar 16

27 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

12 uses

Magnetic ordering (FM vs AFM)

file.cif→JSON

Sep 4

11 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

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

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

8

Derived assets

Mn4Al4C phase diagram
.html
Phase diagram of Mn4Al4C with Orb v3 conservative inf MPA; eabovehull: 0.222126 eV/atom; predicted_stable: False

Included in datasets

Rare-earth-free magnet candidates
Single source of truth for the rare-earth-free permanent magnet discovery program (quest 01a06c81). One row per (candidate, attempt). Schema follows skills/discovery-loop.md: property columns carry values only with action receipts in actionids; stage/status enums gate tier-2 spend; ciffileid is a file-asset reference. Excluded elements: La through Lu, Sc, Y. Row hypothesisid='schema-v1' is a schema probe, not a candidate.