Material:

Mn2B4Mo

ID:

MMD-2810

Explore database:

Compounds with the same formula: Mn2B4Mo (1 entry found)
Compounds with the same elements: Mn-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

71

Hermann-Mauguin

Immm

Hall

-I 2 2

Point group

mmm

Structure data:

Normalized formula

Mn2B4Mo

The number of formula units per unit cell

2

The total number of atoms per unit cell

14

The number of inequivalent sites per unit cell

4

Structure search

MP

Lattice parameters:

a (Å)

3.0209

b (Å)

3.0873

c (Å)

12.8847

α (deg.)

90.000

β (deg.)

90.000

γ (deg.)

90.000

Volume (Å3)

120.168

Density (g/cm3)

6.883

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

-466.2 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: Mn2B4Mo

1 entry found

Compounds with the same elements: Mn-B-Mo

4 entries found

Binary compounds in Mn-B system

9 entries found

Binary compounds in Mn-Mo system

No entries found

Binary compounds in B-Mo system

No entries found

Magnetic properties:

DFT calculations (details)

Magnetic ordering

Ferromagnetic

Total magnetic moment

6.98 μB/cell

Averaged magnetic moment

0.50 μB/atom

Magnetic polarization, Js = μ0Ms

0.68 T (= 541.1 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 Mn 4i 0.000000 0.000000 0.186491 1.69 . .
2 Mn 4i 0.500000 0.500000 0.313509 1.69 . .
3 Mn 4i 0.500000 0.500000 0.686491 1.69 . .
4 Mn 4i 0.000000 0.000000 0.813509 1.69 . .
5 B 4i 0.000000 0.000000 0.352264 -0.04 . .
6 B 4i 0.500000 0.500000 0.147736 -0.04 . .
7 B 4i 0.500000 0.000000 0.427806 -0.02 . .
8 B 4i 0.000000 0.500000 0.072194 -0.02 . .
9 B 4j 0.500000 0.500000 0.852264 -0.04 . .
10 B 4j 0.000000 0.000000 0.647736 -0.04 . .
11 B 4j 0.000000 0.500000 0.927806 -0.02 . .
12 B 4j 0.500000 0.000000 0.572194 -0.02 . .
13 Mo 2b 0.500000 0.000000 0.000000 -0.01 . .
14 Mo 2b 0.000000 0.500000 0.500000 -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 Mn 4i 2 Mn 4i 2.71 .
1 Mn 4i 3 Mn 4i 6.79 .
1 Mn 4i 4 Mn 4i 4.81 .
1 Mn 4i 5 B 4i 2.14 .
1 Mn 4i 6 B 4i 2.22 .
1 Mn 4i 7 B 4i 3.46 .
1 Mn 4i 8 B 4i 2.13 .
1 Mn 4i 9 B 4j 4.82 .
1 Mn 4i 10 B 4j 5.94 .
1 Mn 4i 11 B 4j 3.67 .
1 Mn 4i 12 B 4j 5.19 .
1 Mn 4i 13 Mo 2b 2.84 .
1 Mn 4i 14 Mo 2b 4.32 .
2 Mn 4i 3 Mn 4i 4.81 .
2 Mn 4i 4 Mn 4i 6.79 .
2 Mn 4i 5 B 4i 2.22 .
2 Mn 4i 6 B 4i 2.14 .
2 Mn 4i 7 B 4i 2.13 .
2 Mn 4i 8 B 4i 3.46 .
2 Mn 4i 9 B 4j 5.94 .
2 Mn 4i 10 B 4j 4.82 .
2 Mn 4i 11 B 4j 5.19 .
2 Mn 4i 12 B 4j 3.67 .
2 Mn 4i 13 Mo 2b 4.32 .
2 Mn 4i 14 Mo 2b 2.84 .
3 Mn 4i 4 Mn 4i 2.71 .
3 Mn 4i 5 B 4i 4.82 .
3 Mn 4i 6 B 4i 5.94 .
3 Mn 4i 7 B 4i 3.67 .
3 Mn 4i 8 B 4i 5.19 .
3 Mn 4i 9 B 4j 2.14 .
3 Mn 4i 10 B 4j 2.22 .
3 Mn 4i 11 B 4j 3.46 .
3 Mn 4i 12 B 4j 2.13 .
3 Mn 4i 13 Mo 2b 4.32 .
3 Mn 4i 14 Mo 2b 2.84 .
4 Mn 4i 5 B 4i 5.94 .
4 Mn 4i 6 B 4i 4.82 .
4 Mn 4i 7 B 4i 5.19 .
4 Mn 4i 8 B 4i 3.67 .
4 Mn 4i 9 B 4j 2.22 .
4 Mn 4i 10 B 4j 2.14 .
4 Mn 4i 11 B 4j 2.13 .
4 Mn 4i 12 B 4j 3.46 .
4 Mn 4i 13 Mo 2b 2.84 .
4 Mn 4i 14 Mo 2b 4.32 .
5 B 4i 6 B 4i 3.41 .
5 B 4i 7 B 4i 1.80 .
5 B 4i 8 B 4i 3.92 .
5 B 4i 9 B 4j 6.79 .
5 B 4i 10 B 4j 3.81 .
5 B 4i 11 B 4j 5.68 .
5 B 4i 12 B 4j 3.21 .
5 B 4i 13 Mo 2b 4.78 .
5 B 4i 14 Mo 2b 2.45 .
6 B 4i 7 B 4i 3.92 .
6 B 4i 8 B 4i 1.80 .
6 B 4i 9 B 4j 3.81 .
6 B 4i 10 B 4j 6.79 .
6 B 4i 11 B 4j 3.21 .
6 B 4i 12 B 4j 5.68 .
6 B 4i 13 Mo 2b 2.45 .
6 B 4i 14 Mo 2b 4.78 .
7 B 4i 8 B 4i 5.07 .
7 B 4i 9 B 4j 5.68 .
7 B 4i 10 B 4j 3.21 .
7 B 4i 11 B 4j 6.79 .
7 B 4i 12 B 4j 1.86 .
7 B 4i 13 Mo 2b 5.51 .
7 B 4i 14 Mo 2b 2.35 .
8 B 4i 9 B 4j 3.21 .
8 B 4i 10 B 4j 5.68 .
8 B 4i 11 B 4j 1.86 .
8 B 4i 12 B 4j 6.79 .
8 B 4i 13 Mo 2b 2.35 .
8 B 4i 14 Mo 2b 5.51 .
9 B 4j 10 B 4j 3.41 .
9 B 4j 11 B 4j 1.80 .
9 B 4j 12 B 4j 3.92 .
9 B 4j 13 Mo 2b 2.45 .
9 B 4j 14 Mo 2b 4.78 .
10 B 4j 11 B 4j 3.92 .
10 B 4j 12 B 4j 1.80 .
10 B 4j 13 Mo 2b 4.78 .
10 B 4j 14 Mo 2b 2.45 .
11 B 4j 12 B 4j 5.07 .
11 B 4j 13 Mo 2b 2.35 .
11 B 4j 14 Mo 2b 5.51 .
12 B 4j 13 Mo 2b 5.51 .
12 B 4j 14 Mo 2b 2.35 .
13 Mo 2b 14 Mo 2b 6.79 .
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:

Exchange coupling parameters

Individual exchange parameters:

Exchange coupling parameters

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-1078108
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