Material:

Co2Mo3N

ID:

MMD-2019

Explore database:

Compounds with the same formula: Co2Mo3N (1 entry found)
Compounds with the same elements: Co-Mo-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

cubic

Space group number

213

Hermann-Mauguin

P4_132

Hall

P 4bd 2ab 3

Point group

432

Structure data:

Normalized formula

Co2Mo3N

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

3

Structure search

MP

Lattice parameters:

a (Å)

6.6679

b (Å)

6.6679

c (Å)

6.6679

α (deg.)

90.000

β (deg.)

90.000

γ (deg.)

90.000

Volume (Å3)

296.463

Density (g/cm3)

9.403

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

-190.4 meV/atom

Formation energy above hull

0 meV, (stable)

Phase diagram:

Phase diagram
The convex hull is temporarily not available while we perform maintenance.

Related structures:

Compounds with the same formula: Co2Mo3N

1 entry found

Compounds with the same elements: Co-Mo-N

5 entries found

Binary compounds in Co-Mo system

7 entries found

Binary compounds in Co-N system

183 entries found

Binary compounds in Mo-N system

No entries found

Magnetic properties:

DFT calculations (details)

Magnetic ordering

Ferromagnetic

Total magnetic moment

8.15 μB/cell

Averaged magnetic moment

0.34 μB/atom

Magnetic polarization, Js = μ0Ms

0.32 T (= 254.6 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 Co 8c 0.069010 0.069010 0.069010 1.09 . .
2 Co 8c 0.319010 0.180990 0.819010 1.09 . .
3 Co 8c 0.819010 0.319010 0.180990 1.09 . .
4 Co 8c 0.180990 0.819010 0.319010 1.09 . .
5 Co 8c 0.430990 0.930990 0.569010 1.09 . .
6 Co 8c 0.569010 0.430990 0.930990 1.09 . .
7 Co 8c 0.930990 0.569010 0.430990 1.09 . .
8 Co 8c 0.680990 0.680990 0.680990 1.09 . .
9 Mo 12d 0.125000 0.201401 0.451401 -0.01 . .
10 Mo 12d 0.375000 0.798599 0.951401 -0.01 . .
11 Mo 12d 0.875000 0.701401 0.048599 -0.01 . .
12 Mo 12d 0.201401 0.451401 0.125000 -0.01 . .
13 Mo 12d 0.798599 0.951401 0.375000 -0.01 . .
14 Mo 12d 0.048599 0.875000 0.701401 -0.01 . .
15 Mo 12d 0.451401 0.125000 0.201401 -0.01 . .
16 Mo 12d 0.298599 0.548599 0.625000 -0.01 . .
17 Mo 12d 0.951401 0.375000 0.798599 -0.01 . .
18 Mo 12d 0.548599 0.625000 0.298599 -0.01 . .
19 Mo 12d 0.701401 0.048599 0.875000 -0.01 . .
20 Mo 12d 0.625000 0.298599 0.548599 -0.01 . .
21 N 4a 0.375000 0.375000 0.375000 0.00 . .
22 N 4a 0.625000 0.875000 0.125000 0.00 . .
23 N 4a 0.125000 0.625000 0.875000 0.00 . .
24 N 4a 0.875000 0.125000 0.625000 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 Co 8c 2 Co 8c 2.47 .
1 Co 8c 3 Co 8c 2.47 .
1 Co 8c 4 Co 8c 2.47 .
1 Co 8c 5 Co 8c 4.22 .
1 Co 8c 6 Co 8c 4.22 .
1 Co 8c 7 Co 8c 4.22 .
1 Co 8c 8 Co 8c 4.48 .
1 Co 8c 9 Mo 12d 2.72 .
1 Co 8c 10 Mo 12d 2.83 .
1 Co 8c 11 Mo 12d 2.77 .
1 Co 8c 12 Mo 12d 2.72 .
1 Co 8c 13 Mo 12d 2.83 .
1 Co 8c 14 Mo 12d 2.77 .
1 Co 8c 15 Mo 12d 2.72 .
1 Co 8c 16 Mo 12d 4.62 .
1 Co 8c 17 Mo 12d 2.83 .
1 Co 8c 18 Mo 12d 4.62 .
1 Co 8c 19 Mo 12d 2.77 .
1 Co 8c 20 Mo 12d 4.62 .
1 Co 8c 21 N 4a 3.53 .
1 Co 8c 22 N 4a 3.25 .
1 Co 8c 23 N 4a 3.25 .
1 Co 8c 24 N 4a 3.25 .
2 Co 8c 3 Co 8c 4.22 .
2 Co 8c 4 Co 8c 4.22 .
2 Co 8c 5 Co 8c 2.47 .
2 Co 8c 6 Co 8c 2.47 .
2 Co 8c 7 Co 8c 4.48 .
2 Co 8c 8 Co 8c 4.22 .
2 Co 8c 9 Mo 12d 2.77 .
2 Co 8c 10 Mo 12d 2.72 .
2 Co 8c 11 Mo 12d 4.62 .
2 Co 8c 12 Mo 12d 2.83 .
2 Co 8c 13 Mo 12d 4.62 .
2 Co 8c 14 Mo 12d 2.83 .
2 Co 8c 15 Mo 12d 2.72 .
2 Co 8c 16 Mo 12d 2.77 .
2 Co 8c 17 Mo 12d 2.77 .
2 Co 8c 18 Mo 12d 4.62 .
2 Co 8c 19 Mo 12d 2.72 .
2 Co 8c 20 Mo 12d 2.83 .
2 Co 8c 21 N 4a 3.25 .
2 Co 8c 22 N 4a 3.53 .
2 Co 8c 23 N 4a 3.25 .
2 Co 8c 24 N 4a 3.25 .
3 Co 8c 4 Co 8c 4.22 .
3 Co 8c 5 Co 8c 4.48 .
3 Co 8c 6 Co 8c 2.47 .
3 Co 8c 7 Co 8c 2.47 .
3 Co 8c 8 Co 8c 4.22 .
3 Co 8c 9 Mo 12d 2.83 .
3 Co 8c 10 Mo 12d 4.62 .
3 Co 8c 11 Mo 12d 2.72 .
3 Co 8c 12 Mo 12d 2.72 .
3 Co 8c 13 Mo 12d 2.77 .
3 Co 8c 14 Mo 12d 4.62 .
3 Co 8c 15 Mo 12d 2.77 .
3 Co 8c 16 Mo 12d 4.62 .
3 Co 8c 17 Mo 12d 2.72 .
3 Co 8c 18 Mo 12d 2.83 .
3 Co 8c 19 Mo 12d 2.83 .
3 Co 8c 20 Mo 12d 2.77 .
3 Co 8c 21 N 4a 3.25 .
3 Co 8c 22 N 4a 3.25 .
3 Co 8c 23 N 4a 3.53 .
3 Co 8c 24 N 4a 3.25 .
4 Co 8c 5 Co 8c 2.47 .
4 Co 8c 6 Co 8c 4.48 .
4 Co 8c 7 Co 8c 2.47 .
4 Co 8c 8 Co 8c 4.22 .
4 Co 8c 9 Mo 12d 2.72 .
4 Co 8c 10 Mo 12d 2.77 .
4 Co 8c 11 Mo 12d 2.83 .
4 Co 8c 12 Mo 12d 2.77 .
4 Co 8c 13 Mo 12d 2.72 .
4 Co 8c 14 Mo 12d 2.72 .
4 Co 8c 15 Mo 12d 2.83 .
4 Co 8c 16 Mo 12d 2.83 .
4 Co 8c 17 Mo 12d 4.62 .
4 Co 8c 18 Mo 12d 2.77 .
4 Co 8c 19 Mo 12d 4.62 .
4 Co 8c 20 Mo 12d 4.62 .
4 Co 8c 21 N 4a 3.25 .
4 Co 8c 22 N 4a 3.25 .
4 Co 8c 23 N 4a 3.25 .
4 Co 8c 24 N 4a 3.53 .
5 Co 8c 6 Co 8c 4.22 .
5 Co 8c 7 Co 8c 4.22 .
5 Co 8c 8 Co 8c 2.47 .
5 Co 8c 9 Mo 12d 2.83 .
5 Co 8c 10 Mo 12d 2.72 .
5 Co 8c 11 Mo 12d 4.62 .
5 Co 8c 12 Mo 12d 4.62 .
5 Co 8c 13 Mo 12d 2.77 .
5 Co 8c 14 Mo 12d 2.72 .
5 Co 8c 15 Mo 12d 2.77 .
5 Co 8c 16 Mo 12d 2.72 .
5 Co 8c 17 Mo 12d 4.62 .
5 Co 8c 18 Mo 12d 2.83 .
5 Co 8c 19 Mo 12d 2.83 .
5 Co 8c 20 Mo 12d 2.77 .
5 Co 8c 21 N 4a 3.25 .
5 Co 8c 22 N 4a 3.25 .
5 Co 8c 23 N 4a 3.53 .
5 Co 8c 24 N 4a 3.25 .
6 Co 8c 7 Co 8c 4.22 .
6 Co 8c 8 Co 8c 2.47 .
6 Co 8c 9 Mo 12d 4.62 .
6 Co 8c 10 Mo 12d 2.77 .
6 Co 8c 11 Mo 12d 2.83 .
6 Co 8c 12 Mo 12d 2.77 .
6 Co 8c 13 Mo 12d 4.62 .
6 Co 8c 14 Mo 12d 4.62 .
6 Co 8c 15 Mo 12d 2.83 .
6 Co 8c 16 Mo 12d 2.83 .
6 Co 8c 17 Mo 12d 2.72 .
6 Co 8c 18 Mo 12d 2.77 .
6 Co 8c 19 Mo 12d 2.72 .
6 Co 8c 20 Mo 12d 2.72 .
6 Co 8c 21 N 4a 3.25 .
6 Co 8c 22 N 4a 3.25 .
6 Co 8c 23 N 4a 3.25 .
6 Co 8c 24 N 4a 3.53 .
7 Co 8c 8 Co 8c 2.47 .
7 Co 8c 9 Mo 12d 2.77 .
7 Co 8c 10 Mo 12d 4.62 .
7 Co 8c 11 Mo 12d 2.72 .
7 Co 8c 12 Mo 12d 2.83 .
7 Co 8c 13 Mo 12d 2.72 .
7 Co 8c 14 Mo 12d 2.83 .
7 Co 8c 15 Mo 12d 4.62 .
7 Co 8c 16 Mo 12d 2.77 .
7 Co 8c 17 Mo 12d 2.77 .
7 Co 8c 18 Mo 12d 2.72 .
7 Co 8c 19 Mo 12d 4.62 .
7 Co 8c 20 Mo 12d 2.83 .
7 Co 8c 21 N 4a 3.25 .
7 Co 8c 22 N 4a 3.53 .
7 Co 8c 23 N 4a 3.25 .
7 Co 8c 24 N 4a 3.25 .
8 Co 8c 9 Mo 12d 4.62 .
8 Co 8c 10 Mo 12d 2.83 .
8 Co 8c 11 Mo 12d 2.77 .
8 Co 8c 12 Mo 12d 4.62 .
8 Co 8c 13 Mo 12d 2.83 .
8 Co 8c 14 Mo 12d 2.77 .
8 Co 8c 15 Mo 12d 4.62 .
8 Co 8c 16 Mo 12d 2.72 .
8 Co 8c 17 Mo 12d 2.83 .
8 Co 8c 18 Mo 12d 2.72 .
8 Co 8c 19 Mo 12d 2.77 .
8 Co 8c 20 Mo 12d 2.72 .
8 Co 8c 21 N 4a 3.53 .
8 Co 8c 22 N 4a 3.25 .
8 Co 8c 23 N 4a 3.25 .
8 Co 8c 24 N 4a 3.25 .
9 Mo 12d 10 Mo 12d 4.59 .
9 Mo 12d 11 Mo 12d 4.59 .
9 Mo 12d 12 Mo 12d 2.79 .
9 Mo 12d 13 Mo 12d 2.79 .
9 Mo 12d 14 Mo 12d 2.79 .
9 Mo 12d 15 Mo 12d 2.79 .
9 Mo 12d 16 Mo 12d 2.84 .
9 Mo 12d 17 Mo 12d 2.84 .
9 Mo 12d 18 Mo 12d 4.12 .
9 Mo 12d 19 Mo 12d 4.12 .
9 Mo 12d 20 Mo 12d 3.46 .
9 Mo 12d 21 N 4a 2.09 .
9 Mo 12d 22 N 4a 4.54 .
9 Mo 12d 23 N 4a 3.99 .
9 Mo 12d 24 N 4a 2.09 .
10 Mo 12d 11 Mo 12d 3.46 .
10 Mo 12d 12 Mo 12d 2.84 .
10 Mo 12d 13 Mo 12d 4.12 .
10 Mo 12d 14 Mo 12d 2.79 .
10 Mo 12d 15 Mo 12d 2.79 .
10 Mo 12d 16 Mo 12d 2.79 .
10 Mo 12d 17 Mo 12d 4.12 .
10 Mo 12d 18 Mo 12d 2.84 .
10 Mo 12d 19 Mo 12d 2.79 .
10 Mo 12d 20 Mo 12d 4.59 .
10 Mo 12d 21 N 4a 3.99 .
10 Mo 12d 22 N 4a 2.09 .
10 Mo 12d 23 N 4a 2.09 .
10 Mo 12d 24 N 4a 4.54 .
11 Mo 12d 12 Mo 12d 2.79 .
11 Mo 12d 13 Mo 12d 2.79 .
11 Mo 12d 14 Mo 12d 2.84 .
11 Mo 12d 15 Mo 12d 4.12 .
11 Mo 12d 16 Mo 12d 4.12 .
11 Mo 12d 17 Mo 12d 2.79 .
11 Mo 12d 18 Mo 12d 2.79 .
11 Mo 12d 19 Mo 12d 2.84 .
11 Mo 12d 20 Mo 12d 4.59 .
11 Mo 12d 21 N 4a 4.54 .
11 Mo 12d 22 N 4a 2.09 .
11 Mo 12d 23 N 4a 2.09 .
11 Mo 12d 24 N 4a 3.99 .
12 Mo 12d 13 Mo 12d 4.59 .
12 Mo 12d 14 Mo 12d 4.12 .
12 Mo 12d 15 Mo 12d 2.79 .
12 Mo 12d 16 Mo 12d 3.46 .
12 Mo 12d 17 Mo 12d 2.79 .
12 Mo 12d 18 Mo 12d 2.84 .
12 Mo 12d 19 Mo 12d 4.59 .
12 Mo 12d 20 Mo 12d 4.12 .
12 Mo 12d 21 N 4a 2.09 .
12 Mo 12d 22 N 4a 3.99 .
12 Mo 12d 23 N 4a 2.09 .
12 Mo 12d 24 N 4a 4.54 .
13 Mo 12d 14 Mo 12d 2.79 .
13 Mo 12d 15 Mo 12d 2.84 .
13 Mo 12d 16 Mo 12d 4.59 .
13 Mo 12d 17 Mo 12d 4.12 .
13 Mo 12d 18 Mo 12d 2.79 .
13 Mo 12d 19 Mo 12d 3.46 .
13 Mo 12d 20 Mo 12d 2.84 .
13 Mo 12d 21 N 4a 3.99 .
13 Mo 12d 22 N 4a 2.09 .
13 Mo 12d 23 N 4a 4.54 .
13 Mo 12d 24 N 4a 2.09 .
14 Mo 12d 15 Mo 12d 4.59 .
14 Mo 12d 16 Mo 12d 2.79 .
14 Mo 12d 17 Mo 12d 3.46 .
14 Mo 12d 18 Mo 12d 4.59 .
14 Mo 12d 19 Mo 12d 2.84 .
14 Mo 12d 20 Mo 12d 4.12 .
14 Mo 12d 21 N 4a 4.54 .
14 Mo 12d 22 N 4a 3.99 .
14 Mo 12d 23 N 4a 2.09 .
14 Mo 12d 24 N 4a 2.09 .
15 Mo 12d 16 Mo 12d 4.12 .
15 Mo 12d 17 Mo 12d 4.59 .
15 Mo 12d 18 Mo 12d 3.46 .
15 Mo 12d 19 Mo 12d 2.79 .
15 Mo 12d 20 Mo 12d 2.84 .
15 Mo 12d 21 N 4a 2.09 .
15 Mo 12d 22 N 4a 2.09 .
15 Mo 12d 23 N 4a 4.54 .
15 Mo 12d 24 N 4a 3.99 .
16 Mo 12d 17 Mo 12d 2.84 .
16 Mo 12d 18 Mo 12d 2.79 .
16 Mo 12d 19 Mo 12d 4.59 .
16 Mo 12d 20 Mo 12d 2.79 .
16 Mo 12d 21 N 4a 2.09 .
16 Mo 12d 22 N 4a 4.54 .
16 Mo 12d 23 N 4a 2.09 .
16 Mo 12d 24 N 4a 3.99 .
17 Mo 12d 18 Mo 12d 4.59 .
17 Mo 12d 19 Mo 12d 2.79 .
17 Mo 12d 20 Mo 12d 2.79 .
17 Mo 12d 21 N 4a 3.99 .
17 Mo 12d 22 N 4a 4.54 .
17 Mo 12d 23 N 4a 2.09 .
17 Mo 12d 24 N 4a 2.09 .
18 Mo 12d 19 Mo 12d 4.12 .
18 Mo 12d 20 Mo 12d 2.79 .
18 Mo 12d 21 N 4a 2.09 .
18 Mo 12d 22 N 4a 2.09 .
18 Mo 12d 23 N 4a 3.99 .
18 Mo 12d 24 N 4a 4.54 .
19 Mo 12d 20 Mo 12d 2.79 .
19 Mo 12d 21 N 4a 4.54 .
19 Mo 12d 22 N 4a 2.09 .
19 Mo 12d 23 N 4a 3.99 .
19 Mo 12d 24 N 4a 2.09 .
20 Mo 12d 21 N 4a 2.09 .
20 Mo 12d 22 N 4a 3.99 .
20 Mo 12d 23 N 4a 4.54 .
20 Mo 12d 24 N 4a 2.09 .
21 N 4a 22 N 4a 4.08 .
21 N 4a 23 N 4a 4.08 .
21 N 4a 24 N 4a 4.08 .
22 N 4a 23 N 4a 4.08 .
22 N 4a 24 N 4a 4.08 .
23 N 4a 24 N 4a 4.08 .
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-542316
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