Material:

CoMoN3

ID:

MMD-1920

Explore database:

Compounds with the same formula: CoMoN3 (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

triclinic

Space group number

2

Hermann-Mauguin

P-1

Hall

-P 1

Point group

-1

Structure data:

Normalized formula

CoMoN3

The number of formula units per unit cell

4

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)

6.3524

b (Å)

7.8201

c (Å)

8.4571

α (deg.)

71.126

β (deg.)

68.738

γ (deg.)

82.925

Volume (Å3)

370.461

Density (g/cm3)

3.530

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

298.7 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: CoMoN3

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

0.72 μB/cell

Averaged magnetic moment

0.04 μB/atom

Magnetic polarization, Js = μ0Ms

0.02 T (= 15.9 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 2i 0.689525 0.746584 0.579224 -0.23 . .
2 Co 2i 0.310475 0.253416 0.420776 -0.23 . .
3 Co 2i 0.340374 0.958147 0.659176 0.50 . .
4 Co 2i 0.659626 0.041853 0.340824 0.50 . .
5 Mo 2i 0.154100 0.689527 0.924537 -0.00 . .
6 Mo 2i 0.845900 0.310473 0.075463 -0.00 . .
7 Mo 2i 0.060153 0.374862 0.698706 0.01 . .
8 Mo 2i 0.939847 0.625138 0.301294 0.01 . .
9 N 2i 0.463150 0.746195 0.767810 0.01 . .
10 N 2i 0.536850 0.253805 0.232190 0.01 . .
11 N 2i 0.120922 0.473658 0.848754 0.01 . .
12 N 2i 0.879078 0.526342 0.151246 0.01 . .
13 N 2i 0.046419 0.876814 0.790335 0.03 . .
14 N 2i 0.953581 0.123186 0.209665 0.03 . .
15 N 2i 0.312410 0.183979 0.638435 0.02 . .
16 N 2i 0.687590 0.816021 0.361565 0.02 . .
17 N 2i 0.837271 0.235957 0.868441 -0.01 . .
18 N 2i 0.162729 0.764043 0.131559 -0.01 . .
19 N 2i 0.096958 0.406443 0.417227 -0.01 . .
20 N 2i 0.903042 0.593557 0.582773 -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 Co 2i 2 Co 2i 4.46 .
1 Co 2i 3 Co 2i 2.62 .
1 Co 2i 4 Co 2i 2.57 .
1 Co 2i 5 Mo 2i 3.55 .
1 Co 2i 6 Mo 2i 4.81 .
1 Co 2i 7 Mo 2i 3.63 .
1 Co 2i 8 Mo 2i 2.70 .
1 Co 2i 9 N 2i 1.72 .
1 Co 2i 10 N 2i 4.34 .
1 Co 2i 11 N 2i 3.95 .
1 Co 2i 12 N 2i 4.23 .
1 Co 2i 13 N 2i 3.75 .
1 Co 2i 14 N 2i 3.57 .
1 Co 2i 15 N 2i 3.99 .
1 Co 2i 16 N 2i 1.75 .
1 Co 2i 17 N 2i 4.15 .
1 Co 2i 18 N 2i 3.86 .
1 Co 2i 19 N 2i 3.71 .
1 Co 2i 20 N 2i 1.70 .
2 Co 2i 3 Co 2i 2.57 .
2 Co 2i 4 Co 2i 2.62 .
2 Co 2i 5 Mo 2i 4.81 .
2 Co 2i 6 Mo 2i 3.55 .
2 Co 2i 7 Mo 2i 2.70 .
2 Co 2i 8 Mo 2i 3.63 .
2 Co 2i 9 N 2i 4.34 .
2 Co 2i 10 N 2i 1.72 .
2 Co 2i 11 N 2i 4.23 .
2 Co 2i 12 N 2i 3.95 .
2 Co 2i 13 N 2i 3.57 .
2 Co 2i 14 N 2i 3.75 .
2 Co 2i 15 N 2i 1.75 .
2 Co 2i 16 N 2i 3.99 .
2 Co 2i 17 N 2i 3.86 .
2 Co 2i 18 N 2i 4.15 .
2 Co 2i 19 N 2i 1.70 .
2 Co 2i 20 N 2i 3.71 .
3 Co 2i 4 Co 2i 2.65 .
3 Co 2i 5 Mo 2i 2.55 .
3 Co 2i 6 Mo 2i 4.91 .
3 Co 2i 7 Mo 2i 3.57 .
3 Co 2i 8 Mo 2i 4.97 .
3 Co 2i 9 N 2i 1.85 .
3 Co 2i 10 N 2i 3.46 .
3 Co 2i 11 N 2i 3.82 .
3 Co 2i 12 N 2i 4.67 .
3 Co 2i 13 N 2i 1.86 .
3 Co 2i 14 N 2i 4.31 .
3 Co 2i 15 N 2i 1.71 .
3 Co 2i 16 N 2i 3.10 .
3 Co 2i 17 N 2i 3.84 .
3 Co 2i 18 N 2i 3.57 .
3 Co 2i 19 N 2i 3.90 .
3 Co 2i 20 N 2i 4.28 .
4 Co 2i 5 Mo 2i 4.91 .
4 Co 2i 6 Mo 2i 2.55 .
4 Co 2i 7 Mo 2i 4.97 .
4 Co 2i 8 Mo 2i 3.57 .
4 Co 2i 9 N 2i 3.46 .
4 Co 2i 10 N 2i 1.85 .
4 Co 2i 11 N 2i 4.67 .
4 Co 2i 12 N 2i 3.82 .
4 Co 2i 13 N 2i 4.31 .
4 Co 2i 14 N 2i 1.86 .
4 Co 2i 15 N 2i 3.10 .
4 Co 2i 16 N 2i 1.71 .
4 Co 2i 17 N 2i 3.57 .
4 Co 2i 18 N 2i 3.84 .
4 Co 2i 19 N 2i 4.28 .
4 Co 2i 20 N 2i 3.90 .
5 Mo 2i 6 Mo 2i 3.38 .
5 Mo 2i 7 Mo 2i 3.78 .
5 Mo 2i 8 Mo 2i 2.87 .
5 Mo 2i 9 N 2i 1.94 .
5 Mo 2i 10 N 2i 4.59 .
5 Mo 2i 11 N 2i 2.05 .
5 Mo 2i 12 N 2i 2.21 .
5 Mo 2i 13 N 2i 1.77 .
5 Mo 2i 14 N 2i 4.39 .
5 Mo 2i 15 N 2i 3.87 .
5 Mo 2i 16 N 2i 4.14 .
5 Mo 2i 17 N 2i 4.45 .
5 Mo 2i 18 N 2i 2.04 .
5 Mo 2i 19 N 2i 3.94 .
5 Mo 2i 20 N 2i 4.06 .
6 Mo 2i 7 Mo 2i 2.87 .
6 Mo 2i 8 Mo 2i 3.78 .
6 Mo 2i 9 N 2i 4.59 .
6 Mo 2i 10 N 2i 1.94 .
6 Mo 2i 11 N 2i 2.21 .
6 Mo 2i 12 N 2i 2.05 .
6 Mo 2i 13 N 2i 4.39 .
6 Mo 2i 14 N 2i 1.77 .
6 Mo 2i 15 N 2i 4.14 .
6 Mo 2i 16 N 2i 3.87 .
6 Mo 2i 17 N 2i 2.04 .
6 Mo 2i 18 N 2i 4.45 .
6 Mo 2i 19 N 2i 4.06 .
6 Mo 2i 20 N 2i 3.94 .
7 Mo 2i 8 Mo 2i 3.60 .
7 Mo 2i 9 N 2i 4.40 .
7 Mo 2i 10 N 2i 4.32 .
7 Mo 2i 11 N 2i 1.85 .
7 Mo 2i 12 N 2i 4.10 .
7 Mo 2i 13 N 2i 3.72 .
7 Mo 2i 14 N 2i 3.96 .
7 Mo 2i 15 N 2i 2.09 .
7 Mo 2i 16 N 2i 4.71 .
7 Mo 2i 17 N 2i 1.77 .
7 Mo 2i 18 N 2i 4.63 .
7 Mo 2i 19 N 2i 2.24 .
7 Mo 2i 20 N 2i 2.02 .
8 Mo 2i 9 N 2i 4.32 .
8 Mo 2i 10 N 2i 4.40 .
8 Mo 2i 11 N 2i 4.10 .
8 Mo 2i 12 N 2i 1.85 .
8 Mo 2i 13 N 2i 3.96 .
8 Mo 2i 14 N 2i 3.72 .
8 Mo 2i 15 N 2i 4.71 .
8 Mo 2i 16 N 2i 2.09 .
8 Mo 2i 17 N 2i 4.63 .
8 Mo 2i 18 N 2i 1.77 .
8 Mo 2i 19 N 2i 2.02 .
8 Mo 2i 20 N 2i 2.24 .
9 N 2i 10 N 2i 4.64 .
9 N 2i 11 N 2i 2.98 .
9 N 2i 12 N 2i 4.06 .
9 N 2i 13 N 2i 2.68 .
9 N 2i 14 N 2i 4.82 .
9 N 2i 15 N 2i 3.37 .
9 N 2i 16 N 2i 3.09 .
9 N 2i 17 N 2i 4.38 .
9 N 2i 18 N 2i 3.01 .
9 N 2i 19 N 2i 5.04 .
9 N 2i 20 N 2i 2.98 .
10 N 2i 11 N 2i 4.06 .
10 N 2i 12 N 2i 2.98 .
10 N 2i 13 N 2i 4.82 .
10 N 2i 14 N 2i 2.68 .
10 N 2i 15 N 2i 3.09 .
10 N 2i 16 N 2i 3.37 .
10 N 2i 17 N 2i 3.01 .
10 N 2i 18 N 2i 4.38 .
10 N 2i 19 N 2i 2.98 .
10 N 2i 20 N 2i 5.04 .
11 N 2i 12 N 2i 2.60 .
11 N 2i 13 N 2i 3.03 .
11 N 2i 14 N 2i 3.30 .
11 N 2i 15 N 2i 3.18 .
11 N 2i 16 N 2i 4.65 .
11 N 2i 17 N 2i 2.67 .
11 N 2i 18 N 2i 3.88 .
11 N 2i 19 N 2i 3.91 .
11 N 2i 20 N 2i 2.90 .
12 N 2i 13 N 2i 3.30 .
12 N 2i 14 N 2i 3.03 .
12 N 2i 15 N 2i 4.65 .
12 N 2i 16 N 2i 3.18 .
12 N 2i 17 N 2i 3.88 .
12 N 2i 18 N 2i 2.67 .
12 N 2i 19 N 2i 2.90 .
12 N 2i 20 N 2i 3.91 .
13 N 2i 14 N 2i 4.39 .
13 N 2i 15 N 2i 2.78 .
13 N 2i 16 N 2i 4.42 .
13 N 2i 17 N 2i 3.12 .
13 N 2i 18 N 2i 3.06 .
13 N 2i 19 N 2i 4.28 .
13 N 2i 20 N 2i 3.60 .
14 N 2i 15 N 2i 4.42 .
14 N 2i 16 N 2i 2.78 .
14 N 2i 17 N 2i 3.06 .
14 N 2i 18 N 2i 3.12 .
14 N 2i 19 N 2i 3.60 .
14 N 2i 20 N 2i 4.28 .
15 N 2i 16 N 2i 4.25 .
15 N 2i 17 N 2i 3.00 .
15 N 2i 18 N 2i 4.26 .
15 N 2i 19 N 2i 2.75 .
15 N 2i 20 N 2i 3.89 .
16 N 2i 17 N 2i 4.26 .
16 N 2i 18 N 2i 3.00 .
16 N 2i 19 N 2i 3.89 .
16 N 2i 20 N 2i 2.75 .
17 N 2i 18 N 2i 4.36 .
17 N 2i 19 N 2i 3.43 .
17 N 2i 20 N 2i 3.00 .
18 N 2i 19 N 2i 3.00 .
18 N 2i 20 N 2i 3.43 .
19 N 2i 20 N 2i 2.29 .
Jij: magnetic exchange parameter between site i and j (Individual Jij values are temporarily not available while we perform maintenance.)
Export data (under construction)
  • csv
  • json
  • yaml
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-1246547
You can download and use the data of this database for your scientific work, provided that you express proper acknowledgements: