Material:

Mn3B4

ID:

MMD-898

Explore database:

Compounds with the same formula: Mn3B4 (1 entry 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

71

Hermann-Mauguin

Immm

Hall

-I 2 2

Point group

mmm

Structure data:

Normalized formula

Mn3B4

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)

2.9575

b (Å)

2.9733

c (Å)

12.7706

α (deg.)

90.000

β (deg.)

90.000

γ (deg.)

90.000

Volume (Å3)

112.298

Density (g/cm3)

6.153

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

-398.3 meV/atom

Formation energy above hull

43.4 meV/atom

Phase diagram:

Phase diagram

Related structures:

Compounds with the same formula: Mn3B4

1 entry found

Compounds with the same elements: Mn-B

9 entries found

Magnetic properties:

DFT calculations (details)

Magnetic ordering

Ferromagnetic

Total magnetic moment

10.71 μB/cell

Averaged magnetic moment

0.77 μB/atom

Magnetic polarization, Js = μ0Ms

1.11 T (= 883.3 emu/cm3)
LMTO-GF calculations (details)

Curie temperature, TC

DFT calculations (details)

Magnetic anisotropy constant, Ka-c

-0.69 MJ/m3 (= -0.48 meV/cell)

Magnetic anisotropy constant, Kb-c

-0.30 MJ/m3 (= -0.21 meV/cell)

Magnetic anisotropy constant, Kb-a

0.38 MJ/m3 (= 0.27 meV/cell)

Magnetic easy axis

a

Magnetic hardness parameter, κ

0.84

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

index species w x y z m (μB) Esoc100 (meV) Esoc001 (meV)
1 Mn 4j 0.500000 0.000000 0.186312 1.77 . .
2 Mn 4j 0.000000 0.500000 0.313688 1.77 . .
3 Mn 4j 0.000000 0.000000 0.000000 1.64 . .
4 Mn 4j 0.000000 0.500000 0.686312 1.77 . .
5 Mn 2a 0.500000 0.000000 0.813688 1.77 . .
6 Mn 2a 0.500000 0.500000 0.500000 1.64 . .
7 B 4i 0.000000 0.000000 0.432805 -0.02 . .
8 B 4i 0.500000 0.500000 0.067195 -0.02 . .
9 B 4i 0.500000 0.000000 0.357447 -0.05 . .
10 B 4i 0.000000 0.500000 0.142553 -0.05 . .
11 B 4j 0.500000 0.500000 0.932805 -0.02 . .
12 B 4j 0.000000 0.000000 0.567195 -0.02 . .
13 B 4j 0.000000 0.500000 0.857447 -0.05 . .
14 B 4j 0.500000 0.000000 0.642553 -0.05 . .
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 4j 2 Mn 4j 2.65 .
1 Mn 4j 3 Mn 4j 2.80 .
1 Mn 4j 4 Mn 4j 6.72 .
1 Mn 4j 5 Mn 2a 4.76 .
1 Mn 4j 6 Mn 2a 4.27 .
1 Mn 4j 7 B 4i 3.48 .
1 Mn 4j 8 B 4i 2.13 .
1 Mn 4j 9 B 4i 2.19 .
1 Mn 4j 10 B 4i 2.17 .
1 Mn 4j 11 B 4j 3.56 .
1 Mn 4j 12 B 4j 5.08 .
1 Mn 4j 13 B 4j 4.69 .
1 Mn 4j 14 B 4j 5.83 .
2 Mn 4j 3 Mn 4j 4.27 .
2 Mn 4j 4 Mn 4j 4.76 .
2 Mn 4j 5 Mn 2a 6.72 .
2 Mn 4j 6 Mn 2a 2.80 .
2 Mn 4j 7 B 4i 2.13 .
2 Mn 4j 8 B 4i 3.48 .
2 Mn 4j 9 B 4i 2.17 .
2 Mn 4j 10 B 4i 2.19 .
2 Mn 4j 11 B 4j 5.08 .
2 Mn 4j 12 B 4j 3.56 .
2 Mn 4j 13 B 4j 5.83 .
2 Mn 4j 14 B 4j 4.69 .
3 Mn 4j 4 Mn 4j 4.27 .
3 Mn 4j 5 Mn 2a 2.80 .
3 Mn 4j 6 Mn 2a 6.72 .
3 Mn 4j 7 B 4i 5.53 .
3 Mn 4j 8 B 4i 2.27 .
3 Mn 4j 9 B 4i 4.80 .
3 Mn 4j 10 B 4i 2.35 .
3 Mn 4j 11 B 4j 2.27 .
3 Mn 4j 12 B 4j 5.53 .
3 Mn 4j 13 B 4j 2.35 .
3 Mn 4j 14 B 4j 4.80 .
4 Mn 4j 5 Mn 2a 2.65 .
4 Mn 4j 6 Mn 2a 2.80 .
4 Mn 4j 7 B 4i 3.56 .
4 Mn 4j 8 B 4i 5.08 .
4 Mn 4j 9 B 4i 4.69 .
4 Mn 4j 10 B 4i 5.83 .
4 Mn 4j 11 B 4j 3.48 .
4 Mn 4j 12 B 4j 2.13 .
4 Mn 4j 13 B 4j 2.19 .
4 Mn 4j 14 B 4j 2.17 .
5 Mn 2a 6 Mn 2a 4.27 .
5 Mn 2a 7 B 4i 5.08 .
5 Mn 2a 8 B 4i 3.56 .
5 Mn 2a 9 B 4i 5.83 .
5 Mn 2a 10 B 4i 4.69 .
5 Mn 2a 11 B 4j 2.13 .
5 Mn 2a 12 B 4j 3.48 .
5 Mn 2a 13 B 4j 2.17 .
5 Mn 2a 14 B 4j 2.19 .
6 Mn 2a 7 B 4i 2.27 .
6 Mn 2a 8 B 4i 5.53 .
6 Mn 2a 9 B 4i 2.35 .
6 Mn 2a 10 B 4i 4.80 .
6 Mn 2a 11 B 4j 5.53 .
6 Mn 2a 12 B 4j 2.27 .
6 Mn 2a 13 B 4j 4.80 .
6 Mn 2a 14 B 4j 2.35 .
7 B 4i 8 B 4i 5.12 .
7 B 4i 9 B 4i 1.76 .
7 B 4i 10 B 4i 3.99 .
7 B 4i 11 B 4j 6.72 .
7 B 4i 12 B 4j 1.72 .
7 B 4i 13 B 4j 5.62 .
7 B 4i 14 B 4j 3.06 .
8 B 4i 9 B 4i 3.99 .
8 B 4i 10 B 4i 1.76 .
8 B 4i 11 B 4j 1.72 .
8 B 4i 12 B 4j 6.72 .
8 B 4i 13 B 4j 3.06 .
8 B 4i 14 B 4j 5.62 .
9 B 4i 10 B 4i 3.45 .
9 B 4i 11 B 4j 5.62 .
9 B 4i 12 B 4j 3.06 .
9 B 4i 13 B 4j 6.72 .
9 B 4i 14 B 4j 3.64 .
10 B 4i 11 B 4j 3.06 .
10 B 4i 12 B 4j 5.62 .
10 B 4i 13 B 4j 3.64 .
10 B 4i 14 B 4j 6.72 .
11 B 4j 12 B 4j 5.12 .
11 B 4j 13 B 4j 1.76 .
11 B 4j 14 B 4j 3.99 .
12 B 4j 13 B 4j 3.99 .
12 B 4j 14 B 4j 1.76 .
13 B 4j 14 B 4j 3.45 .
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) = (22, 22, 4) 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-10118
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