Material:

CoMo4N5

ID:

MMD-1876

Explore database:

Compounds with the same formula: CoMo4N5 (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

orthorhombic

Space group number

38

Hermann-Mauguin

Amm2

Hall

A 2 -2

Point group

mm2

Structure data:

Normalized formula

CoMo4N5

The number of formula units per unit cell

2

The total number of atoms per unit cell

20

The number of inequivalent sites per unit cell

10

Structure search

MP

Lattice parameters:

a (Å)

2.8124

b (Å)

2.8540

c (Å)

24.6878

α (deg.)

90.000

β (deg.)

90.000

γ (deg.)

90.000

Volume (Å3)

198.162

Density (g/cm3)

8.593

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

-159.2 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: CoMo4N5

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

0.17 μB/cell

Averaged magnetic moment

0.01 μB/atom

Magnetic polarization, Js = μ0Ms

0.01 T (= 8.0 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 Co 2a 0.500000 0.509622 0.000000 0.09 . .
2 Co 2a 0.000000 0.009622 0.000000 0.07 . .
3 Mo 2a 0.000000 0.595728 0.000000 0.00 . .
4 Mo 2a 0.500000 0.698200 0.000000 0.00 . .
5 Mo 2a 0.000000 0.801200 0.000000 0.00 . .
6 Mo 2a 0.500000 0.900642 0.000000 -0.00 . .
7 Mo 2a 0.500000 0.095728 0.000000 0.00 . .
8 Mo 2a 0.000000 0.198200 0.000000 -0.00 . .
9 Mo 2a 0.500000 0.301200 0.000000 0.00 . .
10 Mo 2a 0.000000 0.400642 0.000000 -0.00 . .
11 N 2b 0.000000 0.530786 0.500000 0.00 . .
12 N 2b 0.500000 0.630456 0.500000 -0.00 . .
13 N 2b 0.000000 0.733252 0.500000 0.00 . .
14 N 2b 0.500000 0.833670 0.500000 -0.00 . .
15 N 2b 0.000000 0.932985 0.500000 0.00 . .
16 N 2b 0.500000 0.030786 0.500000 0.00 . .
17 N 2b 0.000000 0.130456 0.500000 -0.00 . .
18 N 2b 0.500000 0.233252 0.500000 0.00 . .
19 N 2b 0.000000 0.333670 0.500000 -0.00 . .
20 N 2b 0.500000 0.432985 0.500000 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 2a 2 Co 2a 2.00 .
1 Co 2a 3 Mo 2a 1.43 .
1 Co 2a 4 Mo 2a 0.54 .
1 Co 2a 5 Mo 2a 1.63 .
1 Co 2a 6 Mo 2a 1.12 .
1 Co 2a 7 Mo 2a 1.18 .
1 Co 2a 8 Mo 2a 1.66 .
1 Co 2a 9 Mo 2a 0.59 .
1 Co 2a 10 Mo 2a 1.44 .
1 Co 2a 11 N 2b 12.42 .
1 Co 2a 12 N 2b 12.35 .
1 Co 2a 13 N 2b 12.44 .
1 Co 2a 14 N 2b 12.38 .
1 Co 2a 15 N 2b 12.48 .
1 Co 2a 16 N 2b 12.42 .
1 Co 2a 17 N 2b 12.47 .
1 Co 2a 18 N 2b 12.37 .
1 Co 2a 19 N 2b 12.43 .
1 Co 2a 20 N 2b 12.35 .
2 Co 2a 3 Mo 2a 1.18 .
2 Co 2a 4 Mo 2a 1.66 .
2 Co 2a 5 Mo 2a 0.59 .
2 Co 2a 6 Mo 2a 1.44 .
2 Co 2a 7 Mo 2a 1.43 .
2 Co 2a 8 Mo 2a 0.54 .
2 Co 2a 9 Mo 2a 1.63 .
2 Co 2a 10 Mo 2a 1.12 .
2 Co 2a 11 N 2b 12.42 .
2 Co 2a 12 N 2b 12.47 .
2 Co 2a 13 N 2b 12.37 .
2 Co 2a 14 N 2b 12.43 .
2 Co 2a 15 N 2b 12.35 .
2 Co 2a 16 N 2b 12.42 .
2 Co 2a 17 N 2b 12.35 .
2 Co 2a 18 N 2b 12.44 .
2 Co 2a 19 N 2b 12.38 .
2 Co 2a 20 N 2b 12.48 .
3 Mo 2a 4 Mo 2a 1.44 .
3 Mo 2a 5 Mo 2a 0.59 .
3 Mo 2a 6 Mo 2a 1.65 .
3 Mo 2a 7 Mo 2a 2.00 .
3 Mo 2a 8 Mo 2a 1.13 .
3 Mo 2a 9 Mo 2a 1.64 .
3 Mo 2a 10 Mo 2a 0.56 .
3 Mo 2a 11 N 2b 12.35 .
3 Mo 2a 12 N 2b 12.42 .
3 Mo 2a 13 N 2b 12.35 .
3 Mo 2a 14 N 2b 12.44 .
3 Mo 2a 15 N 2b 12.38 .
3 Mo 2a 16 N 2b 12.49 .
3 Mo 2a 17 N 2b 12.42 .
3 Mo 2a 18 N 2b 12.47 .
3 Mo 2a 19 N 2b 12.37 .
3 Mo 2a 20 N 2b 12.43 .
4 Mo 2a 5 Mo 2a 1.44 .
4 Mo 2a 6 Mo 2a 0.58 .
4 Mo 2a 7 Mo 2a 1.13 .
4 Mo 2a 8 Mo 2a 2.00 .
4 Mo 2a 9 Mo 2a 1.13 .
4 Mo 2a 10 Mo 2a 1.64 .
4 Mo 2a 11 N 2b 12.43 .
4 Mo 2a 12 N 2b 12.35 .
4 Mo 2a 13 N 2b 12.42 .
4 Mo 2a 14 N 2b 12.35 .
4 Mo 2a 15 N 2b 12.44 .
4 Mo 2a 16 N 2b 12.38 .
4 Mo 2a 17 N 2b 12.48 .
4 Mo 2a 18 N 2b 12.42 .
4 Mo 2a 19 N 2b 12.47 .
4 Mo 2a 20 N 2b 12.37 .
5 Mo 2a 6 Mo 2a 1.43 .
5 Mo 2a 7 Mo 2a 1.64 .
5 Mo 2a 8 Mo 2a 1.13 .
5 Mo 2a 9 Mo 2a 2.00 .
5 Mo 2a 10 Mo 2a 1.14 .
5 Mo 2a 11 N 2b 12.37 .
5 Mo 2a 12 N 2b 12.43 .
5 Mo 2a 13 N 2b 12.35 .
5 Mo 2a 14 N 2b 12.42 .
5 Mo 2a 15 N 2b 12.35 .
5 Mo 2a 16 N 2b 12.44 .
5 Mo 2a 17 N 2b 12.38 .
5 Mo 2a 18 N 2b 12.48 .
5 Mo 2a 19 N 2b 12.42 .
5 Mo 2a 20 N 2b 12.47 .
6 Mo 2a 7 Mo 2a 0.56 .
6 Mo 2a 8 Mo 2a 1.64 .
6 Mo 2a 9 Mo 2a 1.14 .
6 Mo 2a 10 Mo 2a 2.00 .
6 Mo 2a 11 N 2b 12.47 .
6 Mo 2a 12 N 2b 12.37 .
6 Mo 2a 13 N 2b 12.43 .
6 Mo 2a 14 N 2b 12.35 .
6 Mo 2a 15 N 2b 12.42 .
6 Mo 2a 16 N 2b 12.35 .
6 Mo 2a 17 N 2b 12.44 .
6 Mo 2a 18 N 2b 12.38 .
6 Mo 2a 19 N 2b 12.49 .
6 Mo 2a 20 N 2b 12.42 .
7 Mo 2a 8 Mo 2a 1.44 .
7 Mo 2a 9 Mo 2a 0.59 .
7 Mo 2a 10 Mo 2a 1.65 .
7 Mo 2a 11 N 2b 12.49 .
7 Mo 2a 12 N 2b 12.42 .
7 Mo 2a 13 N 2b 12.47 .
7 Mo 2a 14 N 2b 12.37 .
7 Mo 2a 15 N 2b 12.43 .
7 Mo 2a 16 N 2b 12.35 .
7 Mo 2a 17 N 2b 12.42 .
7 Mo 2a 18 N 2b 12.35 .
7 Mo 2a 19 N 2b 12.44 .
7 Mo 2a 20 N 2b 12.38 .
8 Mo 2a 9 Mo 2a 1.44 .
8 Mo 2a 10 Mo 2a 0.58 .
8 Mo 2a 11 N 2b 12.38 .
8 Mo 2a 12 N 2b 12.48 .
8 Mo 2a 13 N 2b 12.42 .
8 Mo 2a 14 N 2b 12.47 .
8 Mo 2a 15 N 2b 12.37 .
8 Mo 2a 16 N 2b 12.43 .
8 Mo 2a 17 N 2b 12.35 .
8 Mo 2a 18 N 2b 12.42 .
8 Mo 2a 19 N 2b 12.35 .
8 Mo 2a 20 N 2b 12.44 .
9 Mo 2a 10 Mo 2a 1.43 .
9 Mo 2a 11 N 2b 12.44 .
9 Mo 2a 12 N 2b 12.38 .
9 Mo 2a 13 N 2b 12.48 .
9 Mo 2a 14 N 2b 12.42 .
9 Mo 2a 15 N 2b 12.47 .
9 Mo 2a 16 N 2b 12.37 .
9 Mo 2a 17 N 2b 12.43 .
9 Mo 2a 18 N 2b 12.35 .
9 Mo 2a 19 N 2b 12.42 .
9 Mo 2a 20 N 2b 12.35 .
10 Mo 2a 11 N 2b 12.35 .
10 Mo 2a 12 N 2b 12.44 .
10 Mo 2a 13 N 2b 12.38 .
10 Mo 2a 14 N 2b 12.49 .
10 Mo 2a 15 N 2b 12.42 .
10 Mo 2a 16 N 2b 12.47 .
10 Mo 2a 17 N 2b 12.37 .
10 Mo 2a 18 N 2b 12.43 .
10 Mo 2a 19 N 2b 12.35 .
10 Mo 2a 20 N 2b 12.42 .
11 N 2b 12 N 2b 1.43 .
11 N 2b 13 N 2b 0.58 .
11 N 2b 14 N 2b 1.65 .
11 N 2b 15 N 2b 1.15 .
11 N 2b 16 N 2b 2.00 .
11 N 2b 17 N 2b 1.14 .
11 N 2b 18 N 2b 1.64 .
11 N 2b 19 N 2b 0.56 .
11 N 2b 20 N 2b 1.43 .
12 N 2b 13 N 2b 1.44 .
12 N 2b 14 N 2b 0.58 .
12 N 2b 15 N 2b 1.65 .
12 N 2b 16 N 2b 1.14 .
12 N 2b 17 N 2b 2.00 .
12 N 2b 18 N 2b 1.13 .
12 N 2b 19 N 2b 1.64 .
12 N 2b 20 N 2b 0.56 .
13 N 2b 14 N 2b 1.44 .
13 N 2b 15 N 2b 0.57 .
13 N 2b 16 N 2b 1.64 .
13 N 2b 17 N 2b 1.13 .
13 N 2b 18 N 2b 2.00 .
13 N 2b 19 N 2b 1.14 .
13 N 2b 20 N 2b 1.65 .
14 N 2b 15 N 2b 1.43 .
14 N 2b 16 N 2b 0.56 .
14 N 2b 17 N 2b 1.64 .
14 N 2b 18 N 2b 1.14 .
14 N 2b 19 N 2b 2.00 .
14 N 2b 20 N 2b 1.14 .
15 N 2b 16 N 2b 1.43 .
15 N 2b 17 N 2b 0.56 .
15 N 2b 18 N 2b 1.65 .
15 N 2b 19 N 2b 1.14 .
15 N 2b 20 N 2b 2.00 .
16 N 2b 17 N 2b 1.43 .
16 N 2b 18 N 2b 0.58 .
16 N 2b 19 N 2b 1.65 .
16 N 2b 20 N 2b 1.15 .
17 N 2b 18 N 2b 1.44 .
17 N 2b 19 N 2b 0.58 .
17 N 2b 20 N 2b 1.65 .
18 N 2b 19 N 2b 1.44 .
18 N 2b 20 N 2b 0.57 .
19 N 2b 20 N 2b 1.43 .
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-1226133
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