Material:

Co2Mo3

ID:

MMD-1318

Explore database:

Compounds with the same formula: Co2Mo3 (1 entry found)
Compounds with the same elements: Co-Mo (7 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

monoclinic

Space group number

11

Hermann-Mauguin

P2_1/m

Hall

-P 2yb

Point group

2/m

Structure data:

Normalized formula

Co2Mo3

The number of formula units per unit cell

2

The total number of atoms per unit cell

10

The number of inequivalent sites per unit cell

5

Structure search

MP

Lattice parameters:

a (Å)

4.8314

b (Å)

4.2985

c (Å)

7.0177

α (deg.)

90.000

β (deg.)

107.530

γ (deg.)

90.000

Volume (Å3)

138.973

Density (g/cm3)

9.695

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

197.6 meV/atom

Formation energy above hull

231.0 meV/atom

Phase diagram:

Phase diagram

Related structures:

Compounds with the same formula: Co2Mo3

1 entry found

Compounds with the same elements: Co-Mo

7 entries found

Magnetic properties:

DFT calculations (details)

Magnetic ordering

Ferromagnetic

Total magnetic moment

0.03 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 Co 2e 0.123951 0.750000 0.091107 0.00 . .
2 Co 2e 0.876049 0.250000 0.908893 0.00 . .
3 Co 2e 0.671562 0.250000 0.518091 0.01 . .
4 Co 2e 0.328438 0.750000 0.481909 0.01 . .
5 Mo 2e 0.724302 0.750000 0.278555 0.00 . .
6 Mo 2e 0.275698 0.250000 0.721445 0.00 . .
7 Mo 2e 0.065778 0.250000 0.327702 0.00 . .
8 Mo 2e 0.934222 0.750000 0.672298 0.00 . .
9 Mo 2e 0.576590 0.750000 0.888040 0.00 . .
10 Mo 2e 0.423410 0.250000 0.111960 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 2e 2 Co 2e 2.60 .
1 Co 2e 3 Co 2e 3.98 .
1 Co 2e 4 Co 2e 2.62 .
1 Co 2e 5 Mo 2e 2.64 .
1 Co 2e 6 Mo 2e 3.61 .
1 Co 2e 7 Mo 2e 2.78 .
1 Co 2e 8 Mo 2e 2.80 .
1 Co 2e 9 Mo 2e 2.60 .
1 Co 2e 10 Mo 2e 2.57 .
2 Co 2e 3 Co 2e 2.62 .
2 Co 2e 4 Co 2e 3.98 .
2 Co 2e 5 Mo 2e 3.61 .
2 Co 2e 6 Mo 2e 2.64 .
2 Co 2e 7 Mo 2e 2.80 .
2 Co 2e 8 Mo 2e 2.78 .
2 Co 2e 9 Mo 2e 2.57 .
2 Co 2e 10 Mo 2e 2.60 .
3 Co 2e 4 Co 2e 2.68 .
3 Co 2e 5 Mo 2e 2.79 .
3 Co 2e 6 Mo 2e 2.71 .
3 Co 2e 7 Mo 2e 2.64 .
3 Co 2e 8 Mo 2e 2.56 .
3 Co 2e 9 Mo 2e 3.51 .
3 Co 2e 10 Mo 2e 2.74 .
4 Co 2e 5 Mo 2e 2.71 .
4 Co 2e 6 Mo 2e 2.79 .
4 Co 2e 7 Mo 2e 2.56 .
4 Co 2e 8 Mo 2e 2.64 .
4 Co 2e 9 Mo 2e 2.74 .
4 Co 2e 10 Mo 2e 3.51 .
5 Mo 2e 6 Mo 2e 4.05 .
5 Mo 2e 7 Mo 2e 2.67 .
5 Mo 2e 8 Mo 2e 2.64 .
5 Mo 2e 9 Mo 2e 2.62 .
5 Mo 2e 10 Mo 2e 2.66 .
6 Mo 2e 7 Mo 2e 2.64 .
6 Mo 2e 8 Mo 2e 2.67 .
6 Mo 2e 9 Mo 2e 2.66 .
6 Mo 2e 10 Mo 2e 2.62 .
7 Mo 2e 8 Mo 2e 3.43 .
7 Mo 2e 9 Mo 2e 3.92 .
7 Mo 2e 10 Mo 2e 2.62 .
8 Mo 2e 9 Mo 2e 2.62 .
8 Mo 2e 10 Mo 2e 3.92 .
9 Mo 2e 10 Mo 2e 2.89 .
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-1182516
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