Material:

CrNi2N3

ID:

MMD-3340

Explore database:

Compounds with the same formula: CrNi2N3 (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

orthorhombic

Space group number

36

Hermann-Mauguin

Cmc2_1

Hall

C 2c -2

Point group

mm2

Structure data:

Normalized formula

CrNi2N3

The number of formula units per unit cell

4

The total number of atoms per unit cell

24

The number of inequivalent sites per unit cell

4

Structure search

MP

Lattice parameters:

a (Å)

8.6857

b (Å)

5.0914

c (Å)

5.3123

α (deg.)

90.000

β (deg.)

90.000

γ (deg.)

90.000

Volume (Å3)

234.921

Density (g/cm3)

5.977

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

12.9 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: CrNi2N3

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

0.01 μB/cell

Averaged magnetic moment

0.00 μB/atom

Magnetic polarization, Js = μ0Ms

0.00 T (= 0.0 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 4a 0.164990 0.500000 0.954816 0.00 . .
2 Cr 4a 0.835010 0.500000 0.454816 0.00 . .
3 Cr 4a 0.664990 0.000000 0.954816 0.00 . .
4 Cr 4a 0.335010 0.000000 0.454816 0.00 . .
5 Ni 8b 0.684199 0.647593 0.024806 -0.00 . .
6 Ni 8b 0.684199 0.352407 0.024806 -0.00 . .
7 Ni 8b 0.315801 0.352407 0.524806 -0.00 . .
8 Ni 8b 0.315801 0.647593 0.524806 -0.00 . .
9 Ni 8b 0.184199 0.147593 0.024806 -0.00 . .
10 Ni 8b 0.184199 0.852407 0.024806 -0.00 . .
11 Ni 8b 0.815801 0.852407 0.524806 -0.00 . .
12 Ni 8b 0.815801 0.147593 0.524806 -0.00 . .
13 N 8b 0.158089 0.171255 0.381671 -0.00 . .
14 N 8b 0.158089 0.828745 0.381671 -0.00 . .
15 N 8b 0.841911 0.828745 0.881671 -0.00 . .
16 N 8b 0.841911 0.171255 0.881671 -0.00 . .
17 N 8b 0.160944 0.500000 0.304232 -0.00 . .
18 N 8b 0.839056 0.500000 0.804232 -0.00 . .
19 N 8b 0.658089 0.671255 0.381671 -0.00 . .
20 N 8b 0.658089 0.328745 0.381671 -0.00 . .
21 N 4a 0.341911 0.328745 0.881671 -0.00 . .
22 N 4a 0.341911 0.671255 0.881671 -0.00 . .
23 N 4a 0.660944 0.000000 0.304232 -0.00 . .
24 N 4a 0.339056 0.000000 0.804232 -0.00 . .
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 4a 2 Cr 4a 3.91 .
1 Cr 4a 3 Cr 4a 5.03 .
1 Cr 4a 4 Cr 4a 3.96 .
1 Cr 4a 5 Ni 8b 4.26 .
1 Cr 4a 6 Ni 8b 4.26 .
1 Cr 4a 7 Ni 8b 2.74 .
1 Cr 4a 8 Ni 8b 2.74 .
1 Cr 4a 9 Ni 8b 1.84 .
1 Cr 4a 10 Ni 8b 1.84 .
1 Cr 4a 11 Ni 8b 4.20 .
1 Cr 4a 12 Ni 8b 4.20 .
1 Cr 4a 13 N 8b 2.82 .
1 Cr 4a 14 N 8b 2.82 .
1 Cr 4a 15 N 8b 3.29 .
1 Cr 4a 16 N 8b 3.29 .
1 Cr 4a 17 N 8b 1.86 .
1 Cr 4a 18 N 8b 2.94 .
1 Cr 4a 19 N 8b 4.92 .
1 Cr 4a 20 N 8b 4.92 .
1 Cr 4a 21 N 4a 1.81 .
1 Cr 4a 22 N 4a 1.81 .
1 Cr 4a 23 N 4a 5.34 .
1 Cr 4a 24 N 4a 3.07 .
2 Cr 4a 3 Cr 4a 3.96 .
2 Cr 4a 4 Cr 4a 5.03 .
2 Cr 4a 5 Ni 8b 2.74 .
2 Cr 4a 6 Ni 8b 2.74 .
2 Cr 4a 7 Ni 8b 4.26 .
2 Cr 4a 8 Ni 8b 4.26 .
2 Cr 4a 9 Ni 8b 4.20 .
2 Cr 4a 10 Ni 8b 4.20 .
2 Cr 4a 11 Ni 8b 1.84 .
2 Cr 4a 12 Ni 8b 1.84 .
2 Cr 4a 13 N 8b 3.29 .
2 Cr 4a 14 N 8b 3.29 .
2 Cr 4a 15 N 8b 2.82 .
2 Cr 4a 16 N 8b 2.82 .
2 Cr 4a 17 N 8b 2.94 .
2 Cr 4a 18 N 8b 1.86 .
2 Cr 4a 19 N 8b 1.81 .
2 Cr 4a 20 N 8b 1.81 .
2 Cr 4a 21 N 4a 4.92 .
2 Cr 4a 22 N 4a 4.92 .
2 Cr 4a 23 N 4a 3.07 .
2 Cr 4a 24 N 4a 5.34 .
3 Cr 4a 4 Cr 4a 3.91 .
3 Cr 4a 5 Ni 8b 1.84 .
3 Cr 4a 6 Ni 8b 1.84 .
3 Cr 4a 7 Ni 8b 4.20 .
3 Cr 4a 8 Ni 8b 4.20 .
3 Cr 4a 9 Ni 8b 4.26 .
3 Cr 4a 10 Ni 8b 4.26 .
3 Cr 4a 11 Ni 8b 2.74 .
3 Cr 4a 12 Ni 8b 2.74 .
3 Cr 4a 13 N 8b 4.92 .
3 Cr 4a 14 N 8b 4.92 .
3 Cr 4a 15 N 8b 1.81 .
3 Cr 4a 16 N 8b 1.81 .
3 Cr 4a 17 N 8b 5.34 .
3 Cr 4a 18 N 8b 3.07 .
3 Cr 4a 19 N 8b 2.82 .
3 Cr 4a 20 N 8b 2.82 .
3 Cr 4a 21 N 4a 3.29 .
3 Cr 4a 22 N 4a 3.29 .
3 Cr 4a 23 N 4a 1.86 .
3 Cr 4a 24 N 4a 2.94 .
4 Cr 4a 5 Ni 8b 4.20 .
4 Cr 4a 6 Ni 8b 4.20 .
4 Cr 4a 7 Ni 8b 1.84 .
4 Cr 4a 8 Ni 8b 1.84 .
4 Cr 4a 9 Ni 8b 2.74 .
4 Cr 4a 10 Ni 8b 2.74 .
4 Cr 4a 11 Ni 8b 4.26 .
4 Cr 4a 12 Ni 8b 4.26 .
4 Cr 4a 13 N 8b 1.81 .
4 Cr 4a 14 N 8b 1.81 .
4 Cr 4a 15 N 8b 4.92 .
4 Cr 4a 16 N 8b 4.92 .
4 Cr 4a 17 N 8b 3.07 .
4 Cr 4a 18 N 8b 5.34 .
4 Cr 4a 19 N 8b 3.29 .
4 Cr 4a 20 N 8b 3.29 .
4 Cr 4a 21 N 4a 2.82 .
4 Cr 4a 22 N 4a 2.82 .
4 Cr 4a 23 N 4a 2.94 .
4 Cr 4a 24 N 4a 1.86 .
5 Ni 8b 6 Ni 8b 1.50 .
5 Ni 8b 7 Ni 8b 4.42 .
5 Ni 8b 8 Ni 8b 4.16 .
5 Ni 8b 9 Ni 8b 5.03 .
5 Ni 8b 10 Ni 8b 4.47 .
5 Ni 8b 11 Ni 8b 3.07 .
5 Ni 8b 12 Ni 8b 3.85 .
5 Ni 8b 13 N 8b 5.14 .
5 Ni 8b 14 N 8b 4.62 .
5 Ni 8b 15 N 8b 1.82 .
5 Ni 8b 16 N 8b 2.89 .
5 Ni 8b 17 N 8b 4.46 .
5 Ni 8b 18 N 8b 1.94 .
5 Ni 8b 19 N 8b 1.91 .
5 Ni 8b 20 N 8b 2.51 .
5 Ni 8b 21 N 4a 3.47 .
5 Ni 8b 22 N 4a 3.07 .
5 Ni 8b 23 N 4a 2.34 .
5 Ni 8b 24 N 4a 3.68 .
6 Ni 8b 7 Ni 8b 4.16 .
6 Ni 8b 8 Ni 8b 4.42 .
6 Ni 8b 9 Ni 8b 4.47 .
6 Ni 8b 10 Ni 8b 5.03 .
6 Ni 8b 11 Ni 8b 3.85 .
6 Ni 8b 12 Ni 8b 3.07 .
6 Ni 8b 13 N 8b 4.62 .
6 Ni 8b 14 N 8b 5.14 .
6 Ni 8b 15 N 8b 2.89 .
6 Ni 8b 16 N 8b 1.82 .
6 Ni 8b 17 N 8b 4.46 .
6 Ni 8b 18 N 8b 1.94 .
6 Ni 8b 19 N 8b 2.51 .
6 Ni 8b 20 N 8b 1.91 .
6 Ni 8b 21 N 4a 3.07 .
6 Ni 8b 22 N 4a 3.47 .
6 Ni 8b 23 N 4a 2.34 .
6 Ni 8b 24 N 4a 3.68 .
7 Ni 8b 8 Ni 8b 1.50 .
7 Ni 8b 9 Ni 8b 3.07 .
7 Ni 8b 10 Ni 8b 3.85 .
7 Ni 8b 11 Ni 8b 5.03 .
7 Ni 8b 12 Ni 8b 4.47 .
7 Ni 8b 13 N 8b 1.82 .
7 Ni 8b 14 N 8b 2.89 .
7 Ni 8b 15 N 8b 5.14 .
7 Ni 8b 16 N 8b 4.62 .
7 Ni 8b 17 N 8b 1.94 .
7 Ni 8b 18 N 8b 4.46 .
7 Ni 8b 19 N 8b 3.47 .
7 Ni 8b 20 N 8b 3.07 .
7 Ni 8b 21 N 4a 1.91 .
7 Ni 8b 22 N 4a 2.51 .
7 Ni 8b 23 N 4a 3.68 .
7 Ni 8b 24 N 4a 2.34 .
8 Ni 8b 9 Ni 8b 3.85 .
8 Ni 8b 10 Ni 8b 3.07 .
8 Ni 8b 11 Ni 8b 4.47 .
8 Ni 8b 12 Ni 8b 5.03 .
8 Ni 8b 13 N 8b 2.89 .
8 Ni 8b 14 N 8b 1.82 .
8 Ni 8b 15 N 8b 4.62 .
8 Ni 8b 16 N 8b 5.14 .
8 Ni 8b 17 N 8b 1.94 .
8 Ni 8b 18 N 8b 4.46 .
8 Ni 8b 19 N 8b 3.07 .
8 Ni 8b 20 N 8b 3.47 .
8 Ni 8b 21 N 4a 2.51 .
8 Ni 8b 22 N 4a 1.91 .
8 Ni 8b 23 N 4a 3.68 .
8 Ni 8b 24 N 4a 2.34 .
9 Ni 8b 10 Ni 8b 1.50 .
9 Ni 8b 11 Ni 8b 4.42 .
9 Ni 8b 12 Ni 8b 4.16 .
9 Ni 8b 13 N 8b 1.91 .
9 Ni 8b 14 N 8b 2.51 .
9 Ni 8b 15 N 8b 3.47 .
9 Ni 8b 16 N 8b 3.07 .
9 Ni 8b 17 N 8b 2.34 .
9 Ni 8b 18 N 8b 3.68 .
9 Ni 8b 19 N 8b 5.14 .
9 Ni 8b 20 N 8b 4.62 .
9 Ni 8b 21 N 4a 1.82 .
9 Ni 8b 22 N 4a 2.89 .
9 Ni 8b 23 N 4a 4.46 .
9 Ni 8b 24 N 4a 1.94 .
10 Ni 8b 11 Ni 8b 4.16 .
10 Ni 8b 12 Ni 8b 4.42 .
10 Ni 8b 13 N 8b 2.51 .
10 Ni 8b 14 N 8b 1.91 .
10 Ni 8b 15 N 8b 3.07 .
10 Ni 8b 16 N 8b 3.47 .
10 Ni 8b 17 N 8b 2.34 .
10 Ni 8b 18 N 8b 3.68 .
10 Ni 8b 19 N 8b 4.62 .
10 Ni 8b 20 N 8b 5.14 .
10 Ni 8b 21 N 4a 2.89 .
10 Ni 8b 22 N 4a 1.82 .
10 Ni 8b 23 N 4a 4.46 .
10 Ni 8b 24 N 4a 1.94 .
11 Ni 8b 12 Ni 8b 1.50 .
11 Ni 8b 13 N 8b 3.47 .
11 Ni 8b 14 N 8b 3.07 .
11 Ni 8b 15 N 8b 1.91 .
11 Ni 8b 16 N 8b 2.51 .
11 Ni 8b 17 N 8b 3.68 .
11 Ni 8b 18 N 8b 2.34 .
11 Ni 8b 19 N 8b 1.82 .
11 Ni 8b 20 N 8b 2.89 .
11 Ni 8b 21 N 4a 5.14 .
11 Ni 8b 22 N 4a 4.62 .
11 Ni 8b 23 N 4a 1.94 .
11 Ni 8b 24 N 4a 4.46 .
12 Ni 8b 13 N 8b 3.07 .
12 Ni 8b 14 N 8b 3.47 .
12 Ni 8b 15 N 8b 2.51 .
12 Ni 8b 16 N 8b 1.91 .
12 Ni 8b 17 N 8b 3.68 .
12 Ni 8b 18 N 8b 2.34 .
12 Ni 8b 19 N 8b 2.89 .
12 Ni 8b 20 N 8b 1.82 .
12 Ni 8b 21 N 4a 4.62 .
12 Ni 8b 22 N 4a 5.14 .
12 Ni 8b 23 N 4a 1.94 .
12 Ni 8b 24 N 4a 4.46 .
13 N 8b 14 N 8b 1.74 .
13 N 8b 15 N 8b 4.20 .
13 N 8b 16 N 8b 3.82 .
13 N 8b 17 N 8b 1.72 .
13 N 8b 18 N 8b 3.94 .
13 N 8b 19 N 8b 5.03 .
13 N 8b 20 N 8b 4.42 .
13 N 8b 21 N 4a 3.20 .
13 N 8b 22 N 4a 4.01 .
13 N 8b 23 N 4a 4.42 .
13 N 8b 24 N 4a 2.88 .
14 N 8b 15 N 8b 3.82 .
14 N 8b 16 N 8b 4.20 .
14 N 8b 17 N 8b 1.72 .
14 N 8b 18 N 8b 3.94 .
14 N 8b 19 N 8b 4.42 .
14 N 8b 20 N 8b 5.03 .
14 N 8b 21 N 4a 4.01 .
14 N 8b 22 N 4a 3.20 .
14 N 8b 23 N 4a 4.42 .
14 N 8b 24 N 4a 2.88 .
15 N 8b 16 N 8b 1.74 .
15 N 8b 17 N 8b 3.94 .
15 N 8b 18 N 8b 1.72 .
15 N 8b 19 N 8b 3.20 .
15 N 8b 20 N 8b 4.01 .
15 N 8b 21 N 4a 5.03 .
15 N 8b 22 N 4a 4.42 .
15 N 8b 23 N 4a 2.88 .
15 N 8b 24 N 4a 4.42 .
16 N 8b 17 N 8b 3.94 .
16 N 8b 18 N 8b 1.72 .
16 N 8b 19 N 8b 4.01 .
16 N 8b 20 N 8b 3.20 .
16 N 8b 21 N 4a 4.42 .
16 N 8b 22 N 4a 5.03 .
16 N 8b 23 N 4a 2.88 .
16 N 8b 24 N 4a 4.42 .
17 N 8b 18 N 8b 3.86 .
17 N 8b 19 N 8b 4.42 .
17 N 8b 20 N 8b 4.42 .
17 N 8b 21 N 4a 2.88 .
17 N 8b 22 N 4a 2.88 .
17 N 8b 23 N 4a 5.03 .
17 N 8b 24 N 4a 3.99 .
18 N 8b 19 N 8b 2.88 .
18 N 8b 20 N 8b 2.88 .
18 N 8b 21 N 4a 4.42 .
18 N 8b 22 N 4a 4.42 .
18 N 8b 23 N 4a 3.99 .
18 N 8b 24 N 4a 5.03 .
19 N 8b 20 N 8b 1.74 .
19 N 8b 21 N 4a 4.20 .
19 N 8b 22 N 4a 3.82 .
19 N 8b 23 N 4a 1.72 .
19 N 8b 24 N 4a 3.94 .
20 N 8b 21 N 4a 3.82 .
20 N 8b 22 N 4a 4.20 .
20 N 8b 23 N 4a 1.72 .
20 N 8b 24 N 4a 3.94 .
21 N 4a 22 N 4a 1.74 .
21 N 4a 23 N 4a 3.94 .
21 N 4a 24 N 4a 1.72 .
22 N 4a 23 N 4a 3.94 .
22 N 4a 24 N 4a 1.72 .
23 N 4a 24 N 4a 3.86 .
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-1246517
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