Material:

CrCo2N3

ID:

MMD-1921

Explore database:

Compounds with the same formula: CrCo2N3 (2 entries found)
Compounds with the same elements: Cr-Co-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

CrCo2N3

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)

8.8293

b (Å)

5.0959

c (Å)

5.1573

α (deg.)

90.000

β (deg.)

90.000

γ (deg.)

90.000

Volume (Å3)

232.041

Density (g/cm3)

6.065

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

-66.6 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: CrCo2N3

2 entries found

Compounds with the same elements: Cr-Co-N

5 entries found

Binary compounds in Cr-Co system

7 entries found

Binary compounds in Cr-N system

85 entries found

Binary compounds in Co-N system

183 entries found

Magnetic properties:

DFT calculations (details)

Magnetic ordering

Ferromagnetic

Total magnetic moment

0.02 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 0.837219 0.500000 0.440681 0.01 . .
2 Cr 4a 0.162781 0.500000 0.940681 0.01 . .
3 Cr 4a 0.337219 0.000000 0.440681 0.01 . .
4 Cr 4a 0.662781 0.000000 0.940681 0.01 . .
5 Co 8b 0.174737 0.156363 0.993958 -0.00 . .
6 Co 8b 0.674737 0.343637 0.993958 -0.00 . .
7 Co 8b 0.325263 0.343637 0.493958 -0.00 . .
8 Co 8b 0.825263 0.156363 0.493958 -0.00 . .
9 Co 8b 0.674737 0.656363 0.993958 -0.00 . .
10 Co 8b 0.174737 0.843637 0.993958 -0.00 . .
11 Co 8b 0.825263 0.843637 0.493958 -0.00 . .
12 Co 8b 0.325263 0.656363 0.493958 -0.00 . .
13 N 8b 0.163166 0.172318 0.356823 -0.00 . .
14 N 8b 0.663166 0.327682 0.356823 -0.00 . .
15 N 8b 0.336834 0.327682 0.856823 -0.00 . .
16 N 8b 0.836834 0.172318 0.856823 -0.00 . .
17 N 8b 0.829231 0.500000 0.802104 -0.00 . .
18 N 8b 0.670769 0.000000 0.302104 -0.00 . .
19 N 8b 0.663166 0.672318 0.356823 -0.00 . .
20 N 8b 0.163166 0.827682 0.356823 -0.00 . .
21 N 4a 0.836834 0.827682 0.856823 -0.00 . .
22 N 4a 0.336834 0.672318 0.856823 -0.00 . .
23 N 4a 0.329231 0.000000 0.802104 -0.00 . .
24 N 4a 0.170769 0.500000 0.302104 -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 3.86 .
1 Cr 4a 3 Cr 4a 5.10 .
1 Cr 4a 4 Cr 4a 3.94 .
1 Cr 4a 5 Co 8b 4.15 .
1 Cr 4a 6 Co 8b 2.83 .
1 Cr 4a 7 Co 8b 4.39 .
1 Cr 4a 8 Co 8b 1.78 .
1 Cr 4a 9 Co 8b 2.83 .
1 Cr 4a 10 Co 8b 4.15 .
1 Cr 4a 11 Co 8b 1.78 .
1 Cr 4a 12 Co 8b 4.39 .
1 Cr 4a 13 N 8b 3.36 .
1 Cr 4a 14 N 8b 1.82 .
1 Cr 4a 15 N 8b 4.98 .
1 Cr 4a 16 N 8b 2.72 .
1 Cr 4a 17 N 8b 1.87 .
1 Cr 4a 18 N 8b 3.03 .
1 Cr 4a 19 N 8b 1.82 .
1 Cr 4a 20 N 8b 3.36 .
1 Cr 4a 21 N 4a 2.72 .
1 Cr 4a 22 N 4a 4.98 .
1 Cr 4a 23 N 4a 5.37 .
1 Cr 4a 24 N 4a 3.03 .
2 Cr 4a 3 Cr 4a 3.94 .
2 Cr 4a 4 Cr 4a 5.10 .
2 Cr 4a 5 Co 8b 1.78 .
2 Cr 4a 6 Co 8b 4.39 .
2 Cr 4a 7 Co 8b 2.83 .
2 Cr 4a 8 Co 8b 4.15 .
2 Cr 4a 9 Co 8b 4.39 .
2 Cr 4a 10 Co 8b 1.78 .
2 Cr 4a 11 Co 8b 4.15 .
2 Cr 4a 12 Co 8b 2.83 .
2 Cr 4a 13 N 8b 2.72 .
2 Cr 4a 14 N 8b 4.98 .
2 Cr 4a 15 N 8b 1.82 .
2 Cr 4a 16 N 8b 3.36 .
2 Cr 4a 17 N 8b 3.03 .
2 Cr 4a 18 N 8b 5.37 .
2 Cr 4a 19 N 8b 4.98 .
2 Cr 4a 20 N 8b 2.72 .
2 Cr 4a 21 N 4a 3.36 .
2 Cr 4a 22 N 4a 1.82 .
2 Cr 4a 23 N 4a 3.03 .
2 Cr 4a 24 N 4a 1.87 .
3 Cr 4a 4 Cr 4a 3.86 .
3 Cr 4a 5 Co 8b 2.83 .
3 Cr 4a 6 Co 8b 4.15 .
3 Cr 4a 7 Co 8b 1.78 .
3 Cr 4a 8 Co 8b 4.39 .
3 Cr 4a 9 Co 8b 4.15 .
3 Cr 4a 10 Co 8b 2.83 .
3 Cr 4a 11 Co 8b 4.39 .
3 Cr 4a 12 Co 8b 1.78 .
3 Cr 4a 13 N 8b 1.82 .
3 Cr 4a 14 N 8b 3.36 .
3 Cr 4a 15 N 8b 2.72 .
3 Cr 4a 16 N 8b 4.98 .
3 Cr 4a 17 N 8b 5.37 .
3 Cr 4a 18 N 8b 3.03 .
3 Cr 4a 19 N 8b 3.36 .
3 Cr 4a 20 N 8b 1.82 .
3 Cr 4a 21 N 4a 4.98 .
3 Cr 4a 22 N 4a 2.72 .
3 Cr 4a 23 N 4a 1.87 .
3 Cr 4a 24 N 4a 3.03 .
4 Cr 4a 5 Co 8b 4.39 .
4 Cr 4a 6 Co 8b 1.78 .
4 Cr 4a 7 Co 8b 4.15 .
4 Cr 4a 8 Co 8b 2.83 .
4 Cr 4a 9 Co 8b 1.78 .
4 Cr 4a 10 Co 8b 4.39 .
4 Cr 4a 11 Co 8b 2.83 .
4 Cr 4a 12 Co 8b 4.15 .
4 Cr 4a 13 N 8b 4.98 .
4 Cr 4a 14 N 8b 2.72 .
4 Cr 4a 15 N 8b 3.36 .
4 Cr 4a 16 N 8b 1.82 .
4 Cr 4a 17 N 8b 3.03 .
4 Cr 4a 18 N 8b 1.87 .
4 Cr 4a 19 N 8b 2.72 .
4 Cr 4a 20 N 8b 4.98 .
4 Cr 4a 21 N 4a 1.82 .
4 Cr 4a 22 N 4a 3.36 .
4 Cr 4a 23 N 4a 3.03 .
4 Cr 4a 24 N 4a 5.37 .
5 Co 8b 6 Co 8b 4.52 .
5 Co 8b 7 Co 8b 3.05 .
5 Co 8b 8 Co 8b 4.02 .
5 Co 8b 9 Co 8b 5.10 .
5 Co 8b 10 Co 8b 1.59 .
5 Co 8b 11 Co 8b 4.33 .
5 Co 8b 12 Co 8b 3.86 .
5 Co 8b 13 N 8b 1.88 .
5 Co 8b 14 N 8b 4.78 .
5 Co 8b 15 N 8b 1.82 .
5 Co 8b 16 N 8b 3.07 .
5 Co 8b 17 N 8b 3.65 .
5 Co 8b 18 N 8b 4.73 .
5 Co 8b 19 N 8b 5.31 .
5 Co 8b 20 N 8b 2.51 .
5 Co 8b 21 N 4a 3.49 .
5 Co 8b 22 N 4a 2.94 .
5 Co 8b 23 N 4a 1.86 .
5 Co 8b 24 N 4a 2.36 .
6 Co 8b 7 Co 8b 4.02 .
6 Co 8b 8 Co 8b 3.05 .
6 Co 8b 9 Co 8b 1.59 .
6 Co 8b 10 Co 8b 5.10 .
6 Co 8b 11 Co 8b 3.86 .
6 Co 8b 12 Co 8b 4.33 .
6 Co 8b 13 N 8b 4.78 .
6 Co 8b 14 N 8b 1.88 .
6 Co 8b 15 N 8b 3.07 .
6 Co 8b 16 N 8b 1.82 .
6 Co 8b 17 N 8b 1.86 .
6 Co 8b 18 N 8b 2.36 .
6 Co 8b 19 N 8b 2.51 .
6 Co 8b 20 N 8b 5.31 .
6 Co 8b 21 N 4a 2.94 .
6 Co 8b 22 N 4a 3.49 .
6 Co 8b 23 N 4a 3.65 .
6 Co 8b 24 N 4a 4.73 .
7 Co 8b 8 Co 8b 4.52 .
7 Co 8b 9 Co 8b 4.33 .
7 Co 8b 10 Co 8b 3.86 .
7 Co 8b 11 Co 8b 5.10 .
7 Co 8b 12 Co 8b 1.59 .
7 Co 8b 13 N 8b 1.82 .
7 Co 8b 14 N 8b 3.07 .
7 Co 8b 15 N 8b 1.88 .
7 Co 8b 16 N 8b 4.78 .
7 Co 8b 17 N 8b 4.73 .
7 Co 8b 18 N 8b 3.65 .
7 Co 8b 19 N 8b 3.49 .
7 Co 8b 20 N 8b 2.94 .
7 Co 8b 21 N 4a 5.31 .
7 Co 8b 22 N 4a 2.51 .
7 Co 8b 23 N 4a 2.36 .
7 Co 8b 24 N 4a 1.86 .
8 Co 8b 9 Co 8b 3.86 .
8 Co 8b 10 Co 8b 4.33 .
8 Co 8b 11 Co 8b 1.59 .
8 Co 8b 12 Co 8b 5.10 .
8 Co 8b 13 N 8b 3.07 .
8 Co 8b 14 N 8b 1.82 .
8 Co 8b 15 N 8b 4.78 .
8 Co 8b 16 N 8b 1.88 .
8 Co 8b 17 N 8b 2.36 .
8 Co 8b 18 N 8b 1.86 .
8 Co 8b 19 N 8b 2.94 .
8 Co 8b 20 N 8b 3.49 .
8 Co 8b 21 N 4a 2.51 .
8 Co 8b 22 N 4a 5.31 .
8 Co 8b 23 N 4a 4.73 .
8 Co 8b 24 N 4a 3.65 .
9 Co 8b 10 Co 8b 4.52 .
9 Co 8b 11 Co 8b 3.05 .
9 Co 8b 12 Co 8b 4.02 .
9 Co 8b 13 N 8b 5.31 .
9 Co 8b 14 N 8b 2.51 .
9 Co 8b 15 N 8b 3.49 .
9 Co 8b 16 N 8b 2.94 .
9 Co 8b 17 N 8b 1.86 .
9 Co 8b 18 N 8b 2.36 .
9 Co 8b 19 N 8b 1.88 .
9 Co 8b 20 N 8b 4.78 .
9 Co 8b 21 N 4a 1.82 .
9 Co 8b 22 N 4a 3.07 .
9 Co 8b 23 N 4a 3.65 .
9 Co 8b 24 N 4a 4.73 .
10 Co 8b 11 Co 8b 4.02 .
10 Co 8b 12 Co 8b 3.05 .
10 Co 8b 13 N 8b 2.51 .
10 Co 8b 14 N 8b 5.31 .
10 Co 8b 15 N 8b 2.94 .
10 Co 8b 16 N 8b 3.49 .
10 Co 8b 17 N 8b 3.65 .
10 Co 8b 18 N 8b 4.73 .
10 Co 8b 19 N 8b 4.78 .
10 Co 8b 20 N 8b 1.88 .
10 Co 8b 21 N 4a 3.07 .
10 Co 8b 22 N 4a 1.82 .
10 Co 8b 23 N 4a 1.86 .
10 Co 8b 24 N 4a 2.36 .
11 Co 8b 12 Co 8b 4.52 .
11 Co 8b 13 N 8b 3.49 .
11 Co 8b 14 N 8b 2.94 .
11 Co 8b 15 N 8b 5.31 .
11 Co 8b 16 N 8b 2.51 .
11 Co 8b 17 N 8b 2.36 .
11 Co 8b 18 N 8b 1.86 .
11 Co 8b 19 N 8b 1.82 .
11 Co 8b 20 N 8b 3.07 .
11 Co 8b 21 N 4a 1.88 .
11 Co 8b 22 N 4a 4.78 .
11 Co 8b 23 N 4a 4.73 .
11 Co 8b 24 N 4a 3.65 .
12 Co 8b 13 N 8b 2.94 .
12 Co 8b 14 N 8b 3.49 .
12 Co 8b 15 N 8b 2.51 .
12 Co 8b 16 N 8b 5.31 .
12 Co 8b 17 N 8b 4.73 .
12 Co 8b 18 N 8b 3.65 .
12 Co 8b 19 N 8b 3.07 .
12 Co 8b 20 N 8b 1.82 .
12 Co 8b 21 N 4a 4.78 .
12 Co 8b 22 N 4a 1.88 .
12 Co 8b 23 N 4a 2.36 .
12 Co 8b 24 N 4a 1.86 .
13 N 8b 14 N 8b 4.49 .
13 N 8b 15 N 8b 3.10 .
13 N 8b 16 N 8b 3.87 .
13 N 8b 17 N 8b 4.09 .
13 N 8b 18 N 8b 4.44 .
13 N 8b 19 N 8b 5.10 .
13 N 8b 20 N 8b 1.76 .
13 N 8b 21 N 4a 4.25 .
13 N 8b 22 N 4a 3.94 .
13 N 8b 23 N 4a 2.86 .
13 N 8b 24 N 4a 1.69 .
14 N 8b 15 N 8b 3.87 .
14 N 8b 16 N 8b 3.10 .
14 N 8b 17 N 8b 2.86 .
14 N 8b 18 N 8b 1.69 .
14 N 8b 19 N 8b 1.76 .
14 N 8b 20 N 8b 5.10 .
14 N 8b 21 N 4a 3.94 .
14 N 8b 22 N 4a 4.25 .
14 N 8b 23 N 4a 4.09 .
14 N 8b 24 N 4a 4.44 .
15 N 8b 16 N 8b 4.49 .
15 N 8b 17 N 8b 4.44 .
15 N 8b 18 N 8b 4.09 .
15 N 8b 19 N 8b 4.25 .
15 N 8b 20 N 8b 3.94 .
15 N 8b 21 N 4a 5.10 .
15 N 8b 22 N 4a 1.76 .
15 N 8b 23 N 4a 1.69 .
15 N 8b 24 N 4a 2.86 .
16 N 8b 17 N 8b 1.69 .
16 N 8b 18 N 8b 2.86 .
16 N 8b 19 N 8b 3.94 .
16 N 8b 20 N 8b 4.25 .
16 N 8b 21 N 4a 1.76 .
16 N 8b 22 N 4a 5.10 .
16 N 8b 23 N 4a 4.44 .
16 N 8b 24 N 4a 4.09 .
17 N 8b 18 N 8b 3.89 .
17 N 8b 19 N 8b 2.86 .
17 N 8b 20 N 8b 4.09 .
17 N 8b 21 N 4a 1.69 .
17 N 8b 22 N 4a 4.44 .
17 N 8b 23 N 4a 5.10 .
17 N 8b 24 N 4a 3.97 .
18 N 8b 19 N 8b 1.69 .
18 N 8b 20 N 8b 4.44 .
18 N 8b 21 N 4a 2.86 .
18 N 8b 22 N 4a 4.09 .
18 N 8b 23 N 4a 3.97 .
18 N 8b 24 N 4a 5.10 .
19 N 8b 20 N 8b 4.49 .
19 N 8b 21 N 4a 3.10 .
19 N 8b 22 N 4a 3.87 .
19 N 8b 23 N 4a 4.09 .
19 N 8b 24 N 4a 4.44 .
20 N 8b 21 N 4a 3.87 .
20 N 8b 22 N 4a 3.10 .
20 N 8b 23 N 4a 2.86 .
20 N 8b 24 N 4a 1.69 .
21 N 4a 22 N 4a 4.49 .
21 N 4a 23 N 4a 4.44 .
21 N 4a 24 N 4a 4.09 .
22 N 4a 23 N 4a 1.69 .
22 N 4a 24 N 4a 2.86 .
23 N 4a 24 N 4a 3.89 .
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-1246564
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