Material:

Co3Mo

ID:

MMD-1315

Explore database:

Compounds with the same formula: Co3Mo (2 entries 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

hexagonal

Space group number

194

Hermann-Mauguin

P6_3/mmc

Hall

-P 6c 2c

Point group

6/mmm

Structure data:

Normalized formula

Co3Mo

The number of formula units per unit cell

2

The total number of atoms per unit cell

8

The number of inequivalent sites per unit cell

2

Structure search

MP


Lattice parameters:

a (Å)

5.1122

b (Å)

5.1122

c (Å)

4.0887

α (deg.)

90.000

β (deg.)

90.000

γ (deg.)

120.000

Volume (Å3)

92.539

Density (g/cm3)

9.788

Crystal structure visualization:


Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

-62.7 meV/atom

Formation energy above hull

0 meV, (stable)

Phase diagram:

Phase diagram

Related structures:

Compounds with the same formula: Co3Mo

2 entries found

Compounds with the same elements: Co-Mo

7 entries found


Magnetic properties:

DFT calculations (details)

Magnetic ordering

Ferromagnetic

Total magnetic moment

1.86 μB/cell

Averaged magnetic moment

0.23 μB/atom

Magnetic polarization, Js = μ0Ms

0.23 T (= 183.0 emu/cm3)

LMTO-GF calculations (details)

Curie temperature, TC

DFT calculations (details)

Magnetic anisotropy constant, Ka-c

0.03 MJ/m3 (= 0.01 meV/cell)

Magnetic easy axis

c

Magnetic hardness parameter, κ

0.79


Atomic positions (fractional coordinates) and site-specific magnetic data:

index species w x y z m (μB) Esoc100 (meV) Esoc001 (meV)
1 Co 6h 0.838125 0.676250 0.250000 0.40 . .
2 Co 6h 0.161875 0.838125 0.750000 0.40 . .
3 Co 6h 0.676250 0.838125 0.750000 0.40 . .
4 Co 6h 0.323750 0.161875 0.250000 0.40 . .
5 Co 6h 0.838125 0.161875 0.250000 0.40 . .
6 Co 6h 0.161875 0.323750 0.750000 0.40 . .
7 Mo 2c 0.333333 0.666667 0.250000 -0.16 . .
8 Mo 2c 0.666667 0.333333 0.750000 -0.16 . .
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.)

Site-resolved magnetic moments:

Local magnetic moments

Pair-wise magnetic data:

site i site j distance (Å) Jij (meV)
1 Co 6h 2 Co 6h 2.50 .
1 Co 6h 3 Co 6h 2.50 .
1 Co 6h 4 Co 6h 2.48 .
1 Co 6h 5 Co 6h 2.48 .
1 Co 6h 6 Co 6h 3.52 .
1 Co 6h 7 Mo 2c 2.56 .
1 Co 6h 8 Mo 2c 2.55 .
2 Co 6h 3 Co 6h 2.48 .
2 Co 6h 4 Co 6h 2.50 .
2 Co 6h 5 Co 6h 3.52 .
2 Co 6h 6 Co 6h 2.48 .
2 Co 6h 7 Mo 2c 2.55 .
2 Co 6h 8 Mo 2c 2.56 .
3 Co 6h 4 Co 6h 3.52 .
3 Co 6h 5 Co 6h 2.50 .
3 Co 6h 6 Co 6h 2.48 .
3 Co 6h 7 Mo 2c 2.55 .
3 Co 6h 8 Mo 2c 2.56 .
4 Co 6h 5 Co 6h 2.48 .
4 Co 6h 6 Co 6h 2.50 .
4 Co 6h 7 Mo 2c 2.56 .
4 Co 6h 8 Mo 2c 2.55 .
5 Co 6h 6 Co 6h 2.50 .
5 Co 6h 7 Mo 2c 2.56 .
5 Co 6h 8 Mo 2c 2.55 .
6 Co 6h 7 Mo 2c 2.55 .
6 Co 6h 8 Mo 2c 2.56 .
7 Mo 2c 8 Mo 2c 3.59 .
Jij: magnetic exchange parameter between site i and j (Individual Jij values are temporarily not available while we perform maintenance.)
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) = (14, 14, 16) 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-1139


You can download and use the data of this database for your scientific work, provided that you express proper acknowledgements: