Material:

CoBMo

ID:

MMD-1963

Explore database:

Compounds with the same formula: CoBMo (1 entry found)
Compounds with the same elements: Co-B-Mo (4 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

62

Hermann-Mauguin

Pnma

Hall

-P 2ac 2n

Point group

mmm

Structure data:

Normalized formula

CoBMo

The number of formula units per unit cell

4

The total number of atoms per unit cell

12

The number of inequivalent sites per unit cell

3

Structure search

MP

Lattice parameters:

a (Å)

5.7486

b (Å)

3.2433

c (Å)

6.6201

α (deg.)

90.000

β (deg.)

90.000

γ (deg.)

90.000

Volume (Å3)

123.427

Density (g/cm3)

8.916

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

-456.1 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: CoBMo

1 entry found

Compounds with the same elements: Co-B-Mo

4 entries found

Binary compounds in Co-B system

6 entries found

Binary compounds in Co-Mo system

7 entries found

Binary compounds in B-Mo system

No entries found

Magnetic properties:

DFT calculations (details)

Magnetic ordering

non-magnetic

Total magnetic moment

0.00 μB/cell

Averaged magnetic moment

0.00 μB/atom

Magnetic polarization, Js = μ0Ms

0.00 T (= 0.0 emu/cm3)
Data for the Curie temperature are not available for this entry.
Data for the magnetic anisotropy are not available for this entry.

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

index species w x y z m (μB) Esoc100 (meV) Esoc001 (meV)
1 Co 4c 0.750000 0.856339 0.557084 -0.00 . .
2 Co 4c 0.250000 0.143661 0.442916 -0.00 . .
3 Co 4c 0.750000 0.356339 0.942916 -0.00 . .
4 Co 4c 0.250000 0.643661 0.057084 -0.00 . .
5 B 4c 0.250000 0.771965 0.375038 0.00 . .
6 B 4c 0.750000 0.228035 0.624962 0.00 . .
7 B 4c 0.250000 0.271965 0.124962 0.00 . .
8 B 4c 0.750000 0.728035 0.875038 0.00 . .
9 Mo 4c 0.250000 0.527845 0.673917 -0.00 . .
10 Mo 4c 0.750000 0.472155 0.326083 -0.00 . .
11 Mo 4c 0.250000 0.027845 0.826083 -0.00 . .
12 Mo 4c 0.750000 0.972155 0.173917 -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 4c 2 Co 4c 3.11 .
1 Co 4c 3 Co 4c 3.03 .
1 Co 4c 4 Co 4c 4.44 .
1 Co 4c 5 B 4c 3.13 .
1 Co 4c 6 B 4c 1.29 .
1 Co 4c 7 B 4c 4.27 .
1 Co 4c 8 B 4c 2.15 .
1 Co 4c 9 Mo 4c 3.16 .
1 Co 4c 10 Mo 4c 1.97 .
1 Co 4c 11 Mo 4c 3.43 .
1 Co 4c 12 Mo 4c 2.56 .
2 Co 4c 3 Co 4c 4.44 .
2 Co 4c 4 Co 4c 3.03 .
2 Co 4c 5 B 4c 1.29 .
2 Co 4c 6 B 4c 3.13 .
2 Co 4c 7 B 4c 2.15 .
2 Co 4c 8 B 4c 4.27 .
2 Co 4c 9 Mo 4c 1.97 .
2 Co 4c 10 Mo 4c 3.16 .
2 Co 4c 11 Mo 4c 2.56 .
2 Co 4c 12 Mo 4c 3.43 .
3 Co 4c 4 Co 4c 3.11 .
3 Co 4c 5 B 4c 4.27 .
3 Co 4c 6 B 4c 2.15 .
3 Co 4c 7 B 4c 3.13 .
3 Co 4c 8 B 4c 1.29 .
3 Co 4c 9 Mo 4c 3.43 .
3 Co 4c 10 Mo 4c 2.56 .
3 Co 4c 11 Mo 4c 3.16 .
3 Co 4c 12 Mo 4c 1.97 .
4 Co 4c 5 B 4c 2.15 .
4 Co 4c 6 B 4c 4.27 .
4 Co 4c 7 B 4c 1.29 .
4 Co 4c 8 B 4c 3.13 .
4 Co 4c 9 Mo 4c 2.56 .
4 Co 4c 10 Mo 4c 3.43 .
4 Co 4c 11 Mo 4c 1.97 .
4 Co 4c 12 Mo 4c 3.16 .
5 B 4c 6 B 4c 3.63 .
5 B 4c 7 B 4c 2.32 .
5 B 4c 8 B 4c 4.39 .
5 B 4c 9 Mo 4c 2.13 .
5 B 4c 10 Mo 4c 3.05 .
5 B 4c 11 Mo 4c 3.10 .
5 B 4c 12 Mo 4c 3.23 .
6 B 4c 7 B 4c 4.39 .
6 B 4c 8 B 4c 2.32 .
6 B 4c 9 Mo 4c 3.05 .
6 B 4c 10 Mo 4c 2.13 .
6 B 4c 11 Mo 4c 3.23 .
6 B 4c 12 Mo 4c 3.10 .
7 B 4c 8 B 4c 3.63 .
7 B 4c 9 Mo 4c 3.10 .
7 B 4c 10 Mo 4c 3.23 .
7 B 4c 11 Mo 4c 2.13 .
7 B 4c 12 Mo 4c 3.05 .
8 B 4c 9 Mo 4c 3.23 .
8 B 4c 10 Mo 4c 3.10 .
8 B 4c 11 Mo 4c 3.05 .
8 B 4c 12 Mo 4c 2.13 .
9 Mo 4c 10 Mo 4c 3.69 .
9 Mo 4c 11 Mo 4c 1.91 .
9 Mo 4c 12 Mo 4c 4.61 .
10 Mo 4c 11 Mo 4c 4.61 .
10 Mo 4c 12 Mo 4c 1.91 .
11 Mo 4c 12 Mo 4c 3.69 .
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-21347
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