Material:

MnB4Mo3

ID:

MMD-2897

Explore database:

Compounds with the same formula: MnB4Mo3 (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

monoclinic

Space group number

6

Hermann-Mauguin

Pm

Hall

P -2y

Point group

m

Structure data:

Normalized formula

MnB4Mo3

The number of formula units per unit cell

1

The total number of atoms per unit cell

8

The number of inequivalent sites per unit cell

8

Structure search

MP

Lattice parameters:

a (Å)

4.4831

b (Å)

3.0604

c (Å)

6.2363

α (deg.)

90.000

β (deg.)

110.317

γ (deg.)

90.000

Volume (Å3)

80.239

Density (g/cm3)

7.988

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

-461.8 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: MnB4Mo3

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

1.91 μB/cell

Averaged magnetic moment

0.24 μB/atom

Magnetic polarization, Js = μ0Ms

0.28 T (= 222.8 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 1b 0.728896 0.500000 0.931959 1.80 . .
2 B 1b 0.115839 0.500000 0.274548 0.00 . .
3 B 1b 0.112402 0.500000 0.783204 -0.01 . .
4 B 1a 0.869882 0.000000 0.728377 -0.01 . .
5 B 1a 0.875522 0.000000 0.207463 -0.02 . .
6 Mo 1b 0.709605 0.500000 0.427240 0.02 . .
7 Mo 1a 0.295988 0.000000 0.068988 0.02 . .
8 Mo 1a 0.291866 0.000000 0.578221 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 Mn 1b 2 B 1b 2.24 .
1 Mn 1b 3 B 1b 2.22 .
1 Mn 1b 4 B 1a 2.22 .
1 Mn 1b 5 B 1a 2.22 .
1 Mn 1b 6 Mo 1b 3.12 .
1 Mn 1b 7 Mo 1a 2.83 .
1 Mn 1b 8 Mo 1a 2.84 .
2 B 1b 3 B 1b 3.06 .
2 B 1b 4 B 1a 3.54 .
2 B 1b 5 B 1a 1.83 .
2 B 1b 6 Mo 1b 2.33 .
2 B 1b 7 Mo 1a 2.31 .
2 B 1b 8 Mo 1a 2.35 .
3 B 1b 4 B 1a 1.84 .
3 B 1b 5 B 1a 3.52 .
3 B 1b 6 Mo 1b 2.32 .
3 B 1b 7 Mo 1a 2.28 .
3 B 1b 8 Mo 1a 2.31 .
4 B 1a 5 B 1a 2.98 .
4 B 1a 6 Mo 1b 2.33 .
4 B 1a 7 Mo 1a 2.31 .
4 B 1a 8 Mo 1a 2.38 .
5 B 1a 6 Mo 1b 2.34 .
5 B 1a 7 Mo 1a 2.33 .
5 B 1a 8 Mo 1a 2.42 .
6 Mo 1b 7 Mo 1a 2.81 .
6 Mo 1b 8 Mo 1a 2.82 .
7 Mo 1a 8 Mo 1a 3.05 .
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:


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-1221732
You can download and use the data of this database for your scientific work, provided that you express proper acknowledgements: