Material:

Cr3N4

ID:

MMD-3581

Explore database:

Compounds with the same formula: Cr3N4 (9 entries found)
Compounds with the same elements: Cr-N (85 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

Cr3N4

The number of formula units per unit cell

1

The total number of atoms per unit cell

7

The number of inequivalent sites per unit cell

3

Structure search

MP

Lattice parameters:

a (Å)

3.9634

b (Å)

3.9634

c (Å)

3.9634

α (deg.)

90.000

β (deg.)

90.000

γ (deg.)

90.000

Volume (Å3)

62.261

Density (g/cm3)

5.655

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

-129.9 meV/atom

Formation energy above hull

324.9 meV/atom

Phase diagram:

Phase diagram

Related structures:

Compounds with the same formula: Cr3N4

9 entries found

Compounds with the same elements: Cr-N

85 entries found

Magnetic properties:

DFT calculations (details)

Magnetic ordering

Ferromagnetic

Total magnetic moment

3.27 μB/cell

Averaged magnetic moment

0.47 μB/atom

Magnetic polarization, Js = μ0Ms

0.61 T (= 485.4 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 3c 0.000000 0.500000 0.500000 1.13 . .
2 Cr 3c 0.500000 0.500000 0.000000 1.13 . .
3 Cr 3c 0.500000 0.000000 0.500000 1.13 . .
4 N 3d 0.000000 0.000000 0.500000 -0.20 . .
5 N 3d 0.000000 0.500000 0.000000 -0.20 . .
6 N 3d 0.500000 0.000000 0.000000 -0.20 . .
7 N 1b 0.500000 0.500000 0.500000 0.01 . .
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 3c 2 Cr 3c 2.80 .
1 Cr 3c 3 Cr 3c 2.80 .
1 Cr 3c 4 N 3d 1.98 .
1 Cr 3c 5 N 3d 1.98 .
1 Cr 3c 6 N 3d 3.43 .
1 Cr 3c 7 N 1b 1.98 .
2 Cr 3c 3 Cr 3c 2.80 .
2 Cr 3c 4 N 3d 3.43 .
2 Cr 3c 5 N 3d 1.98 .
2 Cr 3c 6 N 3d 1.98 .
2 Cr 3c 7 N 1b 1.98 .
3 Cr 3c 4 N 3d 1.98 .
3 Cr 3c 5 N 3d 3.43 .
3 Cr 3c 6 N 3d 1.98 .
3 Cr 3c 7 N 1b 1.98 .
4 N 3d 5 N 3d 2.80 .
4 N 3d 6 N 3d 2.80 .
4 N 3d 7 N 1b 2.80 .
5 N 3d 6 N 3d 2.80 .
5 N 3d 7 N 1b 2.80 .
6 N 3d 7 N 1b 2.80 .
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-1014460
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