Material:

Cr3N2

ID:

MMD-3615

Explore database:

Compounds with the same formula: Cr3N2 (8 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

194

Hermann-Mauguin

P6_3/mmc

Hall

-P 6c 2c

Point group

6/mmm

Structure data:

Normalized formula

Cr3N2

The number of formula units per unit cell

2

The total number of atoms per unit cell

10

The number of inequivalent sites per unit cell

4

Structure search

MP

Lattice parameters:

a (Å)

3.0635

b (Å)

3.0635

c (Å)

12.2878

α (deg.)

90.000

β (deg.)

90.000

γ (deg.)

120.000

Volume (Å3)

99.872

Density (g/cm3)

6.119

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

-74.5 meV/atom

Formation energy above hull

383.8 meV/atom

Phase diagram:

Phase diagram

Related structures:

Compounds with the same formula: Cr3N2

8 entries found

Compounds with the same elements: Cr-N

85 entries found

Magnetic properties:

DFT calculations (details)

Magnetic ordering

Ferromagnetic

Total magnetic moment

2.62 μB/cell

Averaged magnetic moment

0.26 μB/atom

Magnetic polarization, Js = μ0Ms

0.31 T (= 246.7 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 4f 0.333333 0.666667 0.422818 0.69 . .
2 Cr 4f 0.666667 0.333333 0.577182 0.69 . .
3 Cr 4f 0.666667 0.333333 0.922818 0.69 . .
4 Cr 4f 0.333333 0.666667 0.077182 0.69 . .
5 Cr 2b 0.000000 0.000000 0.250000 -0.31 . .
6 Cr 2b 0.000000 0.000000 0.750000 -0.31 . .
7 N 2a 0.000000 0.000000 0.500000 -0.06 . .
8 N 2a 0.000000 0.000000 0.000000 -0.06 . .
9 N 2d 0.666667 0.333333 0.250000 0.02 . .
10 N 2d 0.333333 0.666667 0.750000 0.02 . .
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 4f 2 Cr 4f 2.59 .
1 Cr 4f 3 Cr 4f 6.39 .
1 Cr 4f 4 Cr 4f 4.25 .
1 Cr 4f 5 Cr 2b 2.76 .
1 Cr 4f 6 Cr 2b 4.39 .
1 Cr 4f 7 N 2a 2.01 .
1 Cr 4f 8 N 2a 5.49 .
1 Cr 4f 9 N 2d 2.76 .
1 Cr 4f 10 N 2d 4.02 .
2 Cr 4f 3 Cr 4f 4.25 .
2 Cr 4f 4 Cr 4f 6.39 .
2 Cr 4f 5 Cr 2b 4.39 .
2 Cr 4f 6 Cr 2b 2.76 .
2 Cr 4f 7 N 2a 2.01 .
2 Cr 4f 8 N 2a 5.49 .
2 Cr 4f 9 N 2d 4.02 .
2 Cr 4f 10 N 2d 2.76 .
3 Cr 4f 4 Cr 4f 2.59 .
3 Cr 4f 5 Cr 2b 4.39 .
3 Cr 4f 6 Cr 2b 2.76 .
3 Cr 4f 7 N 2a 5.49 .
3 Cr 4f 8 N 2a 2.01 .
3 Cr 4f 9 N 2d 4.02 .
3 Cr 4f 10 N 2d 2.76 .
4 Cr 4f 5 Cr 2b 2.76 .
4 Cr 4f 6 Cr 2b 4.39 .
4 Cr 4f 7 N 2a 5.49 .
4 Cr 4f 8 N 2a 2.01 .
4 Cr 4f 9 N 2d 2.76 .
4 Cr 4f 10 N 2d 4.02 .
5 Cr 2b 6 Cr 2b 6.14 .
5 Cr 2b 7 N 2a 3.07 .
5 Cr 2b 8 N 2a 3.07 .
5 Cr 2b 9 N 2d 1.77 .
5 Cr 2b 10 N 2d 6.39 .
6 Cr 2b 7 N 2a 3.07 .
6 Cr 2b 8 N 2a 3.07 .
6 Cr 2b 9 N 2d 6.39 .
6 Cr 2b 10 N 2d 1.77 .
7 N 2a 8 N 2a 6.14 .
7 N 2a 9 N 2d 3.54 .
7 N 2a 10 N 2d 3.54 .
8 N 2a 9 N 2d 3.54 .
8 N 2a 10 N 2d 3.54 .
9 N 2d 10 N 2d 6.39 .
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:


Diagram is not available for this entry.

Individual exchange parameters:


Diagram is not available for this entry.

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-1096885
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