Material:

CrFe3N

ID:

MMD-2138

Explore database:

Compounds with the same formula: CrFe3N (1 entry found)
Compounds with the same elements: Cr-Fe-N (9 entries found)
Navigation:
Space group | Lattice parameters | Thermodynamic properties | Phase diagram | Magnetic properties | Atomic positions and site-specific magnetic data | Pair-wise magnetic data | Methods | References

Space group:

Crystal system

cubic

Space group number

221

Hermann-Mauguin

Pm-3m

Hall

-P 4 2 3

Point group

m-3m

Structure data:

Normalized formula

CrFe3N

The number of formula units per unit cell

1

The total number of atoms per unit cell

5

The number of inequivalent sites per unit cell

3

Structure search

MP

Lattice parameters:

a (Å)

3.8093

b (Å)

3.8093

c (Å)

3.8093

α (deg.)

90.000

β (deg.)

90.000

γ (deg.)

90.000

Volume (Å3)

55.276

Density (g/cm3)

7.016

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

176.0 meV/atom

Formation energy above hull

Phase diagram:

Phase diagram
The convex hull is temporarily not available while we perform maintenance.

Related structures:

Compounds with the same formula: CrFe3N

1 entry found

Compounds with the same elements: Cr-Fe-N

9 entries found

Binary compounds in Cr-Fe system

8 entries found

Binary compounds in Cr-N system

85 entries found

Binary compounds in Fe-N system

38 entries found

Magnetic properties:

DFT calculations (details)

Magnetic ordering

Ferromagnetic

Total magnetic moment

8.16 μB/cell

Averaged magnetic moment

1.63 μB/atom

Magnetic polarization, Js = μ0Ms

1.72 T (= 1368.7 emu/cm3)
LMTO-GF calculations (details)

Curie temperature, TC

DFT calculations (details)

Magnetic easy axis

Magnetic hardness parameter, κ

Atomic positions (fractional coordinates) and site-specific magnetic data:

index species w x y z m (μB) Esoc100 (meV) Esoc001 (meV)
1 Cr 1b 0.500000 0.500000 0.500000 2.21 . .
2 Fe 3d 0.500000 0.000000 0.000000 1.80 . .
3 Fe 3d 0.000000 0.500000 0.000000 1.80 . .
4 Fe 3d 0.000000 0.000000 0.500000 1.80 . .
5 N 1a 0.000000 0.000000 0.000000 0.05 . .
w: site multiplicity (the number of equivalent positions) and Wyckoff letter (a label for site symmetry)
m: local magnetic moment
Esoc100 (001): Spin-orbit coupling energy for the magnetization oriented along the crystallographic a (c) axis
(Individual Esoc values are temporarily not available while we perform maintenance.)
Terms and conditions

Site-resolved magnetic moments:

Local magnetic moments

Pair-wise magnetic data:

site i site j distance (Å) Jij (meV)
1 Cr 1b 2 Fe 3d 2.69 .
1 Cr 1b 3 Fe 3d 2.69 .
1 Cr 1b 4 Fe 3d 2.69 .
1 Cr 1b 5 N 1a 3.30 .
2 Fe 3d 3 Fe 3d 2.69 .
2 Fe 3d 4 Fe 3d 2.69 .
2 Fe 3d 5 N 1a 1.90 .
3 Fe 3d 4 Fe 3d 2.69 .
3 Fe 3d 5 N 1a 1.90 .
4 Fe 3d 5 N 1a 1.90 .
Jij: magnetic exchange parameter between site i and j (Individual Jij values are temporarily not available while we perform maintenance.)
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Terms and conditions

Pair-resolved magnetic exchange parameters:

Exchange coupling parameters

Individual exchange parameters:

Exchange coupling parameters

Methods:

DFT calculations

  • exchange-correlation energy functional: GGA-PBE
  • pseudopotential type: PAW
  • cutoff energy: 65.0 Ry
  • k-point grid: (kx, ky, kz) = (None, None, None) for magnetic anisotropy calculations
  • package: QE (v6.3)

LMTO-GF calculations

  • k-point grid: (kx, ky, kz) =
  • energy mesh: 41 points on an elliptical contour
  • package: Questaal (v7)

References:

References

Materials Project: mp-1206130
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