Sep 13

Fe4N (Pm-3m) - DFT relaxed

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DFT structure relaxation

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Structure

Formula: Fe₄N
Space group: Pm-3m (221)
Crystal system: Cubic
Atoms per cell: 5

Structure

Formula: Fe₄N
Space group: Pm-3m (221)
Crystal system: Cubic
Atoms per cell: 5

Lattice a, b, c

3.868 Å, 3.868 Å, 3.868 Å

Angles α, β, γ

90.00°, 90.00°, 90.00°

Volume

57.86 Å³

Density

6.81 g/cm³

Attribution

Connections

1

Inputs

γ′-Fe4N (Pm-3m, a=3.797 Å) reference CIF
.cif
gamma'-Fe4N anti-perovskite reference structure for the Fe12N formation-energy hull check. Pm-3m (221), a = 3.797 A (experimental). Fe at 1a + 3c, N at 1b. Validated: 5 sites, min Fe-N pair = a/2 = 1.898 A, density 7.20 g/cm3 (exp ~7.2), fully ordered. Built from scratch with pymatgen, structure-validation checklist passed.

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Cell + ionic relaxation with ABACUS DFT; 0.04 eV/Å threshold; final energy = -13919.6261 eV; energy change = -0.0941 eV

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Size: 937 B
Type: .cif file
Downloads: 0

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Created by route

DFT structure relaxation

Connections

1

Inputs

γ′-Fe4N (Pm-3m, a=3.797 Å) reference CIF
.cif
gamma'-Fe4N anti-perovskite reference structure for the Fe12N formation-energy hull check. Pm-3m (221), a = 3.797 A (experimental). Fe at 1a + 3c, N at 1b. Validated: 5 sites, min Fe-N pair = a/2 = 1.898 A, density 7.20 g/cm3 (exp ~7.2), fully ordered. Built from scratch with pymatgen, structure-validation checklist passed.

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Overview

Fe4N (Pm-3m) - DFT relaxed

Overview

Structure

Structure

Attribution

Connections

Inputs

Available for this file

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Connections

Inputs

Available for this file

Data

Data