Material:

Cr3N2

ID:

MMD-3568

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

tetragonal

Space group number

139

Hermann-Mauguin

I4/mmm

Hall

-I 4 2

Point group

4/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

3

Structure search

MP

Lattice parameters:

a (Å)

2.8654

b (Å)

2.8654

c (Å)

11.5354

α (deg.)

90.000

β (deg.)

90.000

γ (deg.)

90.000

Volume (Å3)

94.708

Density (g/cm3)

6.452

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

-369.0 meV/atom

Formation energy above hull

89.3 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

3.39 μB/cell

Averaged magnetic moment

0.34 μB/atom

Magnetic polarization, Js = μ0Ms

0.42 T (= 334.2 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 2a 0.000000 0.000000 0.000000 -1.47 . .
2 Cr 2a 0.500000 0.500000 0.153154 1.50 . .
3 Cr 4e 0.000000 0.000000 0.346846 1.50 . .
4 Cr 4e 0.500000 0.500000 0.500000 -1.47 . .
5 Cr 4e 0.000000 0.000000 0.653154 1.50 . .
6 Cr 4e 0.500000 0.500000 0.846846 1.50 . .
7 N 4e 0.500000 0.500000 0.331651 -0.03 . .
8 N 4e 0.000000 0.000000 0.168349 -0.03 . .
9 N 4e 0.000000 0.000000 0.831651 -0.03 . .
10 N 4e 0.500000 0.500000 0.668349 -0.03 . .
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 2a 2 Cr 2a 2.69 .
1 Cr 2a 3 Cr 4e 4.00 .
1 Cr 2a 4 Cr 4e 6.11 .
1 Cr 2a 5 Cr 4e 4.00 .
1 Cr 2a 6 Cr 4e 2.69 .
1 Cr 2a 7 N 4e 4.33 .
1 Cr 2a 8 N 4e 1.94 .
1 Cr 2a 9 N 4e 1.94 .
1 Cr 2a 10 N 4e 4.33 .
2 Cr 2a 3 Cr 4e 3.02 .
2 Cr 2a 4 Cr 4e 4.00 .
2 Cr 2a 5 Cr 4e 6.11 .
2 Cr 2a 6 Cr 4e 3.53 .
2 Cr 2a 7 N 4e 2.06 .
2 Cr 2a 8 N 4e 2.03 .
2 Cr 2a 9 N 4e 4.23 .
2 Cr 2a 10 N 4e 5.59 .
3 Cr 4e 4 Cr 4e 2.69 .
3 Cr 4e 5 Cr 4e 3.53 .
3 Cr 4e 6 Cr 4e 6.11 .
3 Cr 4e 7 N 4e 2.03 .
3 Cr 4e 8 N 4e 2.06 .
3 Cr 4e 9 N 4e 5.59 .
3 Cr 4e 10 N 4e 4.23 .
4 Cr 4e 5 Cr 4e 2.69 .
4 Cr 4e 6 Cr 4e 4.00 .
4 Cr 4e 7 N 4e 1.94 .
4 Cr 4e 8 N 4e 4.33 .
4 Cr 4e 9 N 4e 4.33 .
4 Cr 4e 10 N 4e 1.94 .
5 Cr 4e 6 Cr 4e 3.02 .
5 Cr 4e 7 N 4e 4.23 .
5 Cr 4e 8 N 4e 5.59 .
5 Cr 4e 9 N 4e 2.06 .
5 Cr 4e 10 N 4e 2.03 .
6 Cr 4e 7 N 4e 5.59 .
6 Cr 4e 8 N 4e 4.23 .
6 Cr 4e 9 N 4e 2.03 .
6 Cr 4e 10 N 4e 2.06 .
7 N 4e 8 N 4e 2.77 .
7 N 4e 9 N 4e 6.11 .
7 N 4e 10 N 4e 3.88 .
8 N 4e 9 N 4e 3.88 .
8 N 4e 10 N 4e 6.11 .
9 N 4e 10 N 4e 2.77 .
Jij: magnetic exchange parameter between site i and j (Individual Jij values are temporarily not available while we perform maintenance.)
Export data (under construction)
  • csv
  • json
  • yaml
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-1014303
You can download and use the data of this database for your scientific work, provided that you express proper acknowledgements: