Material:

Cr(NiN)3

ID:

MMD-3323

Explore database:

Compounds with the same formula: Cr(NiN)3 (1 entry found)
Compounds with the same elements: Cr-Ni-N (5 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

Cr(NiN)3

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)

6.2436

b (Å)

6.2436

c (Å)

4.1189

α (deg.)

90.000

β (deg.)

90.000

γ (deg.)

120.000

Volume (Å3)

139.055

Density (g/cm3)

6.451

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

220.1 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: Cr(NiN)3

1 entry found

Compounds with the same elements: Cr-Ni-N

5 entries found

Binary compounds in Cr-Ni system

13 entries found

Binary compounds in Cr-N system

85 entries found

Binary compounds in Ni-N system

10 entries found

Magnetic properties:

DFT calculations (details)

Magnetic ordering

Ferromagnetic

Total magnetic moment

0.84 μB/cell

Averaged magnetic moment

0.06 μB/atom

Magnetic polarization, Js = μ0Ms

0.07 T (= 55.7 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 2c 0.666667 0.333333 0.750000 0.25 . .
2 Cr 2c 0.333333 0.666667 0.250000 0.25 . .
3 Ni 6h 0.882712 0.597776 0.250000 0.04 . .
4 Ni 6h 0.715064 0.117288 0.250000 0.04 . .
5 Ni 6h 0.402224 0.284936 0.250000 0.04 . .
6 Ni 6h 0.117288 0.402224 0.750000 0.04 . .
7 Ni 6h 0.284936 0.882712 0.750000 0.04 . .
8 Ni 6h 0.597776 0.715064 0.750000 0.04 . .
9 N 6h 0.953194 0.617192 0.750000 -0.01 . .
10 N 6h 0.663998 0.046806 0.750000 -0.01 . .
11 N 6h 0.382808 0.336002 0.750000 -0.01 . .
12 N 6h 0.046806 0.382808 0.250000 -0.01 . .
13 N 6h 0.336002 0.953194 0.250000 -0.01 . .
14 N 6h 0.617192 0.663998 0.250000 -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 2c 2 Cr 2c 4.15 .
1 Cr 2c 3 Ni 6h 2.56 .
1 Cr 2c 4 Ni 6h 2.56 .
1 Cr 2c 5 Ni 6h 2.56 .
1 Cr 2c 6 Ni 6h 2.63 .
1 Cr 2c 7 Ni 6h 2.63 .
1 Cr 2c 8 Ni 6h 2.63 .
1 Cr 2c 9 N 6h 1.78 .
1 Cr 2c 10 N 6h 1.78 .
1 Cr 2c 11 N 6h 1.78 .
1 Cr 2c 12 N 6h 3.04 .
1 Cr 2c 13 N 6h 3.04 .
1 Cr 2c 14 N 6h 3.04 .
2 Cr 2c 3 Ni 6h 2.63 .
2 Cr 2c 4 Ni 6h 2.63 .
2 Cr 2c 5 Ni 6h 2.63 .
2 Cr 2c 6 Ni 6h 2.56 .
2 Cr 2c 7 Ni 6h 2.56 .
2 Cr 2c 8 Ni 6h 2.56 .
2 Cr 2c 9 N 6h 3.04 .
2 Cr 2c 10 N 6h 3.04 .
2 Cr 2c 11 N 6h 3.04 .
2 Cr 2c 12 N 6h 1.78 .
2 Cr 2c 13 N 6h 1.78 .
2 Cr 2c 14 N 6h 1.78 .
3 Ni 6h 4 Ni 6h 2.64 .
3 Ni 6h 5 Ni 6h 2.64 .
3 Ni 6h 6 Ni 6h 3.11 .
3 Ni 6h 7 Ni 6h 3.04 .
3 Ni 6h 8 Ni 6h 3.04 .
3 Ni 6h 9 N 6h 2.10 .
3 Ni 6h 10 N 6h 3.64 .
3 Ni 6h 11 N 6h 3.40 .
3 Ni 6h 12 N 6h 2.06 .
3 Ni 6h 13 N 6h 2.58 .
3 Ni 6h 14 N 6h 1.90 .
4 Ni 6h 5 Ni 6h 2.64 .
4 Ni 6h 6 Ni 6h 3.04 .
4 Ni 6h 7 Ni 6h 3.11 .
4 Ni 6h 8 Ni 6h 3.04 .
4 Ni 6h 9 N 6h 3.40 .
4 Ni 6h 10 N 6h 2.10 .
4 Ni 6h 11 N 6h 3.64 .
4 Ni 6h 12 N 6h 1.90 .
4 Ni 6h 13 N 6h 2.06 .
4 Ni 6h 14 N 6h 2.58 .
5 Ni 6h 6 Ni 6h 3.04 .
5 Ni 6h 7 Ni 6h 3.04 .
5 Ni 6h 8 Ni 6h 3.11 .
5 Ni 6h 9 N 6h 3.64 .
5 Ni 6h 10 N 6h 3.40 .
5 Ni 6h 11 N 6h 2.10 .
5 Ni 6h 12 N 6h 2.58 .
5 Ni 6h 13 N 6h 1.90 .
5 Ni 6h 14 N 6h 2.06 .
6 Ni 6h 7 Ni 6h 2.64 .
6 Ni 6h 8 Ni 6h 2.64 .
6 Ni 6h 9 N 6h 2.06 .
6 Ni 6h 10 N 6h 2.58 .
6 Ni 6h 11 N 6h 1.90 .
6 Ni 6h 12 N 6h 2.10 .
6 Ni 6h 13 N 6h 3.64 .
6 Ni 6h 14 N 6h 3.40 .
7 Ni 6h 8 Ni 6h 2.64 .
7 Ni 6h 9 N 6h 1.90 .
7 Ni 6h 10 N 6h 2.06 .
7 Ni 6h 11 N 6h 2.58 .
7 Ni 6h 12 N 6h 3.40 .
7 Ni 6h 13 N 6h 2.10 .
7 Ni 6h 14 N 6h 3.64 .
8 Ni 6h 9 N 6h 2.58 .
8 Ni 6h 10 N 6h 1.90 .
8 Ni 6h 11 N 6h 2.06 .
8 Ni 6h 12 N 6h 3.64 .
8 Ni 6h 13 N 6h 3.40 .
8 Ni 6h 14 N 6h 2.10 .
9 N 6h 10 N 6h 3.08 .
9 N 6h 11 N 6h 3.08 .
9 N 6h 12 N 6h 2.75 .
9 N 6h 13 N 6h 3.06 .
9 N 6h 14 N 6h 3.06 .
10 N 6h 11 N 6h 3.08 .
10 N 6h 12 N 6h 3.06 .
10 N 6h 13 N 6h 2.75 .
10 N 6h 14 N 6h 3.06 .
11 N 6h 12 N 6h 3.06 .
11 N 6h 13 N 6h 3.06 .
11 N 6h 14 N 6h 2.75 .
12 N 6h 13 N 6h 3.08 .
12 N 6h 14 N 6h 3.08 .
13 N 6h 14 N 6h 3.08 .
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-1245402
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