Material:

Cr3N4

ID:

MMD-3583

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

hexagonal

Space group number

176

Hermann-Mauguin

P6_3/m

Hall

-P 6c

Point group

6/m

Structure data:

Normalized formula

Cr3N4

The number of formula units per unit cell

2

The total number of atoms per unit cell

14

The number of inequivalent sites per unit cell

3

Structure search

MP

Lattice parameters:

a (Å)

8.0706

b (Å)

8.0706

c (Å)

3.1202

α (deg.)

90.000

β (deg.)

90.000

γ (deg.)

120.000

Volume (Å3)

176.007

Density (g/cm3)

4.001

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

-303.1 meV/atom

Formation energy above hull

151.7 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

10.83 μB/cell

Averaged magnetic moment

0.77 μB/atom

Magnetic polarization, Js = μ0Ms

0.72 T (= 573.0 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 6h 0.595977 0.818254 0.750000 1.50 . .
2 Cr 6h 0.222277 0.404023 0.750000 1.50 . .
3 Cr 6h 0.181746 0.777723 0.750000 1.50 . .
4 Cr 6h 0.404023 0.181746 0.250000 1.50 . .
5 Cr 6h 0.777723 0.595977 0.250000 1.50 . .
6 Cr 6h 0.818254 0.222277 0.250000 1.50 . .
7 N 2d 0.333333 0.666667 0.750000 -0.16 . .
8 N 2d 0.666667 0.333333 0.250000 -0.16 . .
9 N 6h 0.706337 0.668691 0.750000 -0.11 . .
10 N 6h 0.962354 0.293663 0.750000 -0.11 . .
11 N 6h 0.331309 0.037646 0.750000 -0.11 . .
12 N 6h 0.293663 0.331309 0.250000 -0.11 . .
13 N 6h 0.037646 0.706337 0.250000 -0.11 . .
14 N 6h 0.668691 0.962354 0.250000 -0.11 . .
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 6h 2 Cr 6h 3.19 .
1 Cr 6h 3 Cr 6h 3.19 .
1 Cr 6h 4 Cr 6h 4.24 .
1 Cr 6h 5 Cr 6h 3.23 .
1 Cr 6h 6 Cr 6h 3.23 .
1 Cr 6h 7 N 2d 1.84 .
1 Cr 6h 8 N 2d 4.20 .
1 Cr 6h 9 N 6h 1.82 .
1 Cr 6h 10 N 6h 3.48 .
1 Cr 6h 11 N 6h 3.39 .
1 Cr 6h 12 N 6h 3.77 .
1 Cr 6h 13 N 6h 4.38 .
1 Cr 6h 14 N 6h 1.86 .
2 Cr 6h 3 Cr 6h 3.19 .
2 Cr 6h 4 Cr 6h 3.23 .
2 Cr 6h 5 Cr 6h 4.24 .
2 Cr 6h 6 Cr 6h 3.23 .
2 Cr 6h 7 N 2d 1.84 .
2 Cr 6h 8 N 2d 4.20 .
2 Cr 6h 9 N 6h 3.39 .
2 Cr 6h 10 N 6h 1.82 .
2 Cr 6h 11 N 6h 3.48 .
2 Cr 6h 12 N 6h 1.86 .
2 Cr 6h 13 N 6h 3.77 .
2 Cr 6h 14 N 6h 4.38 .
3 Cr 6h 4 Cr 6h 3.23 .
3 Cr 6h 5 Cr 6h 3.23 .
3 Cr 6h 6 Cr 6h 4.24 .
3 Cr 6h 7 N 2d 1.84 .
3 Cr 6h 8 N 2d 4.20 .
3 Cr 6h 9 N 6h 3.48 .
3 Cr 6h 10 N 6h 3.39 .
3 Cr 6h 11 N 6h 1.82 .
3 Cr 6h 12 N 6h 4.38 .
3 Cr 6h 13 N 6h 1.86 .
3 Cr 6h 14 N 6h 3.77 .
4 Cr 6h 5 Cr 6h 3.19 .
4 Cr 6h 6 Cr 6h 3.19 .
4 Cr 6h 7 N 2d 4.20 .
4 Cr 6h 8 N 2d 1.84 .
4 Cr 6h 9 N 6h 3.77 .
4 Cr 6h 10 N 6h 4.38 .
4 Cr 6h 11 N 6h 1.86 .
4 Cr 6h 12 N 6h 1.82 .
4 Cr 6h 13 N 6h 3.48 .
4 Cr 6h 14 N 6h 3.39 .
5 Cr 6h 6 Cr 6h 3.19 .
5 Cr 6h 7 N 2d 4.20 .
5 Cr 6h 8 N 2d 1.84 .
5 Cr 6h 9 N 6h 1.86 .
5 Cr 6h 10 N 6h 3.77 .
5 Cr 6h 11 N 6h 4.38 .
5 Cr 6h 12 N 6h 3.39 .
5 Cr 6h 13 N 6h 1.82 .
5 Cr 6h 14 N 6h 3.48 .
6 Cr 6h 7 N 2d 4.20 .
6 Cr 6h 8 N 2d 1.84 .
6 Cr 6h 9 N 6h 4.38 .
6 Cr 6h 10 N 6h 1.86 .
6 Cr 6h 11 N 6h 3.77 .
6 Cr 6h 12 N 6h 3.48 .
6 Cr 6h 13 N 6h 3.39 .
6 Cr 6h 14 N 6h 1.82 .
7 N 2d 8 N 2d 4.91 .
7 N 2d 9 N 6h 3.00 .
7 N 2d 10 N 6h 3.00 .
7 N 2d 11 N 6h 3.00 .
7 N 2d 12 N 6h 3.00 .
7 N 2d 13 N 6h 3.00 .
7 N 2d 14 N 6h 3.00 .
8 N 2d 9 N 6h 3.00 .
8 N 2d 10 N 6h 3.00 .
8 N 2d 11 N 6h 3.00 .
8 N 2d 12 N 6h 3.00 .
8 N 2d 13 N 6h 3.00 .
8 N 2d 14 N 6h 3.00 .
9 N 6h 10 N 6h 4.39 .
9 N 6h 11 N 6h 4.39 .
9 N 6h 12 N 6h 3.45 .
9 N 6h 13 N 6h 2.98 .
9 N 6h 14 N 6h 2.98 .
10 N 6h 11 N 6h 4.39 .
10 N 6h 12 N 6h 2.98 .
10 N 6h 13 N 6h 3.45 .
10 N 6h 14 N 6h 2.98 .
11 N 6h 12 N 6h 2.98 .
11 N 6h 13 N 6h 2.98 .
11 N 6h 14 N 6h 3.45 .
12 N 6h 13 N 6h 4.39 .
12 N 6h 14 N 6h 4.39 .
13 N 6h 14 N 6h 4.39 .
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-1014558
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