Material:

MnB4

ID:

MMD-904

Explore database:

Compounds with the same formula: MnB4 (3 entries found)
Compounds with the same elements: Mn-B (9 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

58

Hermann-Mauguin

Pnnm

Hall

-P 2 2n

Point group

mmm

Structure data:

Normalized formula

MnB4

The number of formula units per unit cell

2

The total number of atoms per unit cell

10

The number of inequivalent sites per unit cell

3

Structure search

MP

Lattice parameters:

a (Å)

4.6111

b (Å)

5.3663

c (Å)

2.9412

α (deg.)

90.000

β (deg.)

90.000

γ (deg.)

90.000

Volume (Å3)

72.777

Density (g/cm3)

4.480

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

-280.4 meV/atom

Formation energy above hull

6.9 meV/atom

Phase diagram:

Phase diagram

Related structures:

Compounds with the same formula: MnB4

3 entries found

Compounds with the same elements: Mn-B

9 entries found

Magnetic properties:

DFT calculations (details)

Magnetic ordering

Ferromagnetic

Total magnetic moment

1.14 μB/cell

Averaged magnetic moment

0.11 μB/atom

Magnetic polarization, Js = μ0Ms

0.18 T (= 143.2 emu/cm3)
LMTO-GF calculations (details)

Curie temperature, TC

DFT calculations (details)

Magnetic anisotropy constant, Ka-c

0.22 MJ/m3 (= 0.10 meV/cell)

Magnetic anisotropy constant, Kb-c

0.12 MJ/m3 (= 0.05 meV/cell)

Magnetic anisotropy constant, Kb-a

-0.10 MJ/m3 (= -0.05 meV/cell)

Magnetic easy axis

c

Magnetic hardness parameter, κ

2.92

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

index species w x y z m (μB) Esoc100 (meV) Esoc001 (meV)
1 Mn 2a 0.500000 0.500000 0.500000 0.53 . .
2 Mn 2a 0.000000 0.000000 0.000000 0.53 . .
3 B 4g 0.500000 0.667896 0.866732 -0.00 . .
4 B 4g 0.500000 0.332104 0.133268 -0.00 . .
5 B 4g 0.000000 0.167896 0.633268 -0.00 . .
6 B 4g 0.000000 0.832104 0.366732 -0.00 . .
7 B 4g 0.500000 0.732929 0.182129 -0.01 . .
8 B 4g 0.500000 0.267071 0.817871 -0.01 . .
9 B 4g 0.000000 0.232929 0.317871 -0.01 . .
10 B 4g 0.000000 0.767071 0.682129 -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 2a 2 Mn 2a 3.83 .
1 Mn 2a 3 B 4g 1.41 .
1 Mn 2a 4 B 4g 1.41 .
1 Mn 2a 5 B 4g 2.94 .
1 Mn 2a 6 B 4g 2.94 .
1 Mn 2a 7 B 4g 1.56 .
1 Mn 2a 8 B 4g 1.56 .
1 Mn 2a 9 B 4g 2.77 .
1 Mn 2a 10 B 4g 2.77 .
2 Mn 2a 3 B 4g 2.94 .
2 Mn 2a 4 B 4g 2.94 .
2 Mn 2a 5 B 4g 1.41 .
2 Mn 2a 6 B 4g 1.41 .
2 Mn 2a 7 B 4g 2.77 .
2 Mn 2a 8 B 4g 2.77 .
2 Mn 2a 9 B 4g 1.56 .
2 Mn 2a 10 B 4g 1.56 .
3 B 4g 4 B 4g 1.97 .
3 B 4g 5 B 4g 3.60 .
3 B 4g 6 B 4g 2.87 .
3 B 4g 7 B 4g 0.99 .
3 B 4g 8 B 4g 2.16 .
3 B 4g 9 B 4g 3.54 .
3 B 4g 10 B 4g 2.43 .
4 B 4g 5 B 4g 2.87 .
4 B 4g 6 B 4g 3.60 .
4 B 4g 7 B 4g 2.16 .
4 B 4g 8 B 4g 0.99 .
4 B 4g 9 B 4g 2.43 .
4 B 4g 10 B 4g 3.54 .
5 B 4g 6 B 4g 1.97 .
5 B 4g 7 B 4g 3.54 .
5 B 4g 8 B 4g 2.43 .
5 B 4g 9 B 4g 0.99 .
5 B 4g 10 B 4g 2.16 .
6 B 4g 7 B 4g 2.43 .
6 B 4g 8 B 4g 3.54 .
6 B 4g 9 B 4g 2.16 .
6 B 4g 10 B 4g 0.99 .
7 B 4g 8 B 4g 2.72 .
7 B 4g 9 B 4g 3.56 .
7 B 4g 10 B 4g 2.74 .
8 B 4g 9 B 4g 2.74 .
8 B 4g 10 B 4g 3.56 .
9 B 4g 10 B 4g 2.72 .
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) = (22, 14, 12) 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-1078253
You can download and use the data of this database for your scientific work, provided that you express proper acknowledgements: