Material:

Mn3B4Mo3

ID:

MMD-2906

Explore database:

Compounds with the same formula: Mn3B4Mo3 (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

38

Hermann-Mauguin

Amm2

Hall

A 2 -2

Point group

mm2

Structure data:

Normalized formula

Mn3B4Mo3

The number of formula units per unit cell

2

The total number of atoms per unit cell

20

The number of inequivalent sites per unit cell

7

Structure search

MP

Lattice parameters:

a (Å)

3.0920

b (Å)

8.1367

c (Å)

7.9895

α (deg.)

90.000

β (deg.)

90.000

γ (deg.)

90.000

Volume (Å3)

201.003

Density (g/cm3)

8.193

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

-430.2 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: Mn3B4Mo3

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

10.26 μB/cell

Averaged magnetic moment

0.51 μB/atom

Magnetic polarization, Js = μ0Ms

0.59 T (= 469.5 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 4d 0.748566 0.248383 0.000000 1.61 . .
2 Mn 4d 0.748566 0.751617 0.000000 1.61 . .
3 Mn 4d 0.673487 0.000000 0.500000 1.71 . .
4 Mn 4d 0.248566 0.748383 0.000000 1.61 . .
5 Mn 2b 0.248566 0.251617 0.000000 1.61 . .
6 Mn 2b 0.173487 0.500000 0.500000 1.71 . .
7 B 2a 0.613428 0.500000 0.000000 -0.02 . .
8 B 2a 0.872323 0.000000 0.000000 -0.04 . .
9 B 2a 0.011813 0.388954 0.000000 -0.03 . .
10 B 2a 0.511813 0.111046 0.000000 -0.03 . .
11 B 4d 0.113428 0.000000 0.000000 -0.02 . .
12 B 4d 0.372323 0.500000 0.000000 -0.04 . .
13 B 4d 0.511813 0.888954 0.000000 -0.03 . .
14 B 4d 0.011813 0.611046 0.000000 -0.03 . .
15 Mo 2b 0.827097 0.500000 0.500000 0.05 . .
16 Mo 2b 0.496454 0.322108 0.500000 -0.01 . .
17 Mo 4e 0.996454 0.177892 0.500000 -0.01 . .
18 Mo 4e 0.327097 0.000000 0.500000 0.05 . .
19 Mo 4e 0.996454 0.822108 0.500000 -0.01 . .
20 Mo 4e 0.496454 0.677892 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 4d 2 Mn 4d 4.04 .
1 Mn 4d 3 Mn 4d 4.48 .
1 Mn 4d 4 Mn 4d 4.35 .
1 Mn 4d 5 Mn 2b 1.55 .
1 Mn 4d 6 Mn 2b 4.68 .
1 Mn 4d 7 B 2a 2.09 .
1 Mn 4d 8 B 2a 2.06 .
1 Mn 4d 9 B 2a 1.40 .
1 Mn 4d 10 B 2a 1.34 .
1 Mn 4d 11 B 4d 2.31 .
1 Mn 4d 12 B 4d 2.35 .
1 Mn 4d 13 B 4d 3.01 .
1 Mn 4d 14 B 4d 3.06 .
1 Mn 4d 15 Mo 2b 4.50 .
1 Mn 4d 16 Mo 2b 4.11 .
1 Mn 4d 17 Mo 4e 4.11 .
1 Mn 4d 18 Mo 4e 4.66 .
1 Mn 4d 19 Mo 4e 5.35 .
1 Mn 4d 20 Mo 4e 5.36 .
2 Mn 4d 3 Mn 4d 4.48 .
2 Mn 4d 4 Mn 4d 1.55 .
2 Mn 4d 5 Mn 2b 4.35 .
2 Mn 4d 6 Mn 2b 4.68 .
2 Mn 4d 7 B 2a 2.09 .
2 Mn 4d 8 B 2a 2.06 .
2 Mn 4d 9 B 2a 3.06 .
2 Mn 4d 10 B 2a 3.01 .
2 Mn 4d 11 B 4d 2.31 .
2 Mn 4d 12 B 4d 2.35 .
2 Mn 4d 13 B 4d 1.34 .
2 Mn 4d 14 B 4d 1.40 .
2 Mn 4d 15 Mo 2b 4.50 .
2 Mn 4d 16 Mo 2b 5.36 .
2 Mn 4d 17 Mo 4e 5.35 .
2 Mn 4d 18 Mo 4e 4.66 .
2 Mn 4d 19 Mo 4e 4.11 .
2 Mn 4d 20 Mo 4e 4.11 .
3 Mn 4d 4 Mn 4d 4.68 .
3 Mn 4d 5 Mn 2b 4.68 .
3 Mn 4d 6 Mn 2b 4.35 .
3 Mn 4d 7 B 2a 5.70 .
3 Mn 4d 8 B 2a 4.04 .
3 Mn 4d 9 B 2a 5.20 .
3 Mn 4d 10 B 2a 4.13 .
3 Mn 4d 11 B 4d 4.22 .
3 Mn 4d 12 B 4d 5.78 .
3 Mn 4d 13 B 4d 4.13 .
3 Mn 4d 14 B 4d 5.20 .
3 Mn 4d 15 Mo 2b 4.10 .
3 Mn 4d 16 Mo 2b 2.68 .
3 Mn 4d 17 Mo 4e 1.76 .
3 Mn 4d 18 Mo 4e 1.07 .
3 Mn 4d 19 Mo 4e 1.76 .
3 Mn 4d 20 Mo 4e 2.68 .
4 Mn 4d 5 Mn 2b 4.04 .
4 Mn 4d 6 Mn 2b 4.48 .
4 Mn 4d 7 B 2a 2.31 .
4 Mn 4d 8 B 2a 2.35 .
4 Mn 4d 9 B 2a 3.01 .
4 Mn 4d 10 B 2a 3.06 .
4 Mn 4d 11 B 4d 2.09 .
4 Mn 4d 12 B 4d 2.06 .
4 Mn 4d 13 B 4d 1.40 .
4 Mn 4d 14 B 4d 1.34 .
4 Mn 4d 15 Mo 2b 4.66 .
4 Mn 4d 16 Mo 2b 5.35 .
4 Mn 4d 17 Mo 4e 5.36 .
4 Mn 4d 18 Mo 4e 4.50 .
4 Mn 4d 19 Mo 4e 4.11 .
4 Mn 4d 20 Mo 4e 4.11 .
5 Mn 2b 6 Mn 2b 4.48 .
5 Mn 2b 7 B 2a 2.31 .
5 Mn 2b 8 B 2a 2.35 .
5 Mn 2b 9 B 2a 1.34 .
5 Mn 2b 10 B 2a 1.40 .
5 Mn 2b 11 B 4d 2.09 .
5 Mn 2b 12 B 4d 2.06 .
5 Mn 2b 13 B 4d 3.06 .
5 Mn 2b 14 B 4d 3.01 .
5 Mn 2b 15 Mo 2b 4.66 .
5 Mn 2b 16 Mo 2b 4.11 .
5 Mn 2b 17 Mo 4e 4.11 .
5 Mn 2b 18 Mo 4e 4.50 .
5 Mn 2b 19 Mo 4e 5.36 .
5 Mn 2b 20 Mo 4e 5.35 .
6 Mn 2b 7 B 2a 4.22 .
6 Mn 2b 8 B 2a 5.78 .
6 Mn 2b 9 B 2a 4.13 .
6 Mn 2b 10 B 2a 5.20 .
6 Mn 2b 11 B 4d 5.70 .
6 Mn 2b 12 B 4d 4.04 .
6 Mn 2b 13 B 4d 5.20 .
6 Mn 2b 14 B 4d 4.13 .
6 Mn 2b 15 Mo 2b 1.07 .
6 Mn 2b 16 Mo 2b 1.76 .
6 Mn 2b 17 Mo 4e 2.68 .
6 Mn 2b 18 Mo 4e 4.10 .
6 Mn 2b 19 Mo 4e 2.68 .
6 Mn 2b 20 Mo 4e 1.76 .
7 B 2a 8 B 2a 4.15 .
7 B 2a 9 B 2a 1.53 .
7 B 2a 10 B 2a 3.18 .
7 B 2a 11 B 4d 4.35 .
7 B 2a 12 B 4d 0.75 .
7 B 2a 13 B 4d 3.18 .
7 B 2a 14 B 4d 1.53 .
7 B 2a 15 Mo 2b 4.05 .
7 B 2a 16 Mo 2b 4.26 .
7 B 2a 17 Mo 4e 4.92 .
7 B 2a 18 Mo 4e 5.77 .
7 B 2a 19 Mo 4e 4.92 .
7 B 2a 20 Mo 4e 4.26 .
8 B 2a 9 B 2a 3.19 .
8 B 2a 10 B 2a 1.43 .
8 B 2a 11 B 4d 0.75 .
8 B 2a 12 B 4d 4.35 .
8 B 2a 13 B 4d 1.43 .
8 B 2a 14 B 4d 3.19 .
8 B 2a 15 Mo 2b 5.70 .
8 B 2a 16 Mo 2b 4.92 .
8 B 2a 17 Mo 4e 4.27 .
8 B 2a 18 Mo 4e 4.24 .
8 B 2a 19 Mo 4e 4.27 .
8 B 2a 20 Mo 4e 4.92 .
9 B 2a 10 B 2a 2.74 .
9 B 2a 11 B 4d 3.18 .
9 B 2a 12 B 4d 1.43 .
9 B 2a 13 B 4d 4.35 .
9 B 2a 14 B 4d 1.81 .
9 B 2a 15 Mo 2b 4.14 .
9 B 2a 16 Mo 2b 4.30 .
9 B 2a 17 Mo 4e 4.35 .
9 B 2a 18 Mo 4e 5.19 .
9 B 2a 19 Mo 4e 5.33 .
9 B 2a 20 Mo 4e 4.87 .
10 B 2a 11 B 4d 1.53 .
10 B 2a 12 B 4d 3.19 .
10 B 2a 13 B 4d 1.81 .
10 B 2a 14 B 4d 4.35 .
10 B 2a 15 Mo 2b 5.19 .
10 B 2a 16 Mo 2b 4.35 .
10 B 2a 17 Mo 4e 4.30 .
10 B 2a 18 Mo 4e 4.14 .
10 B 2a 19 Mo 4e 4.87 .
10 B 2a 20 Mo 4e 5.33 .
11 B 4d 12 B 4d 4.15 .
11 B 4d 13 B 4d 1.53 .
11 B 4d 14 B 4d 3.18 .
11 B 4d 15 Mo 2b 5.77 .
11 B 4d 16 Mo 2b 4.92 .
11 B 4d 17 Mo 4e 4.26 .
11 B 4d 18 Mo 4e 4.05 .
11 B 4d 19 Mo 4e 4.26 .
11 B 4d 20 Mo 4e 4.92 .
12 B 4d 13 B 4d 3.19 .
12 B 4d 14 B 4d 1.43 .
12 B 4d 15 Mo 2b 4.24 .
12 B 4d 16 Mo 2b 4.27 .
12 B 4d 17 Mo 4e 4.92 .
12 B 4d 18 Mo 4e 5.70 .
12 B 4d 19 Mo 4e 4.92 .
12 B 4d 20 Mo 4e 4.27 .
13 B 4d 14 B 4d 2.74 .
13 B 4d 15 Mo 2b 5.19 .
13 B 4d 16 Mo 2b 5.33 .
13 B 4d 17 Mo 4e 4.87 .
13 B 4d 18 Mo 4e 4.14 .
13 B 4d 19 Mo 4e 4.30 .
13 B 4d 20 Mo 4e 4.35 .
14 B 4d 15 Mo 2b 4.14 .
14 B 4d 16 Mo 2b 4.87 .
14 B 4d 17 Mo 4e 5.33 .
14 B 4d 18 Mo 4e 5.19 .
14 B 4d 19 Mo 4e 4.35 .
14 B 4d 20 Mo 4e 4.30 .
15 Mo 2b 16 Mo 2b 1.77 .
15 Mo 2b 17 Mo 4e 2.67 .
15 Mo 2b 18 Mo 4e 4.35 .
15 Mo 2b 19 Mo 4e 2.67 .
15 Mo 2b 20 Mo 4e 1.77 .
16 Mo 2b 17 Mo 4e 1.94 .
16 Mo 2b 18 Mo 4e 2.67 .
16 Mo 2b 19 Mo 4e 4.35 .
16 Mo 2b 20 Mo 4e 2.89 .
17 Mo 4e 18 Mo 4e 1.77 .
17 Mo 4e 19 Mo 4e 2.89 .
17 Mo 4e 20 Mo 4e 4.35 .
18 Mo 4e 19 Mo 4e 1.77 .
18 Mo 4e 20 Mo 4e 2.67 .
19 Mo 4e 20 Mo 4e 1.94 .
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:

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-1221842
You can download and use the data of this database for your scientific work, provided that you express proper acknowledgements: