Material:

FeB4

ID:

MMD-1065

Explore database:

Compounds with the same formula: FeB4 (1 entry found)
Compounds with the same elements: Fe-B (14 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

FeB4

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)

4.5221

b (Å)

5.2985

c (Å)

3.0073

α (deg.)

90.000

β (deg.)

90.000

γ (deg.)

90.000

Volume (Å3)

72.056

Density (g/cm3)

4.567

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

-175.5 meV/atom

Formation energy above hull

0 meV, (stable)

Phase diagram:

Phase diagram

Related structures:

Compounds with the same formula: FeB4

1 entry found

Compounds with the same elements: Fe-B

14 entries found

Magnetic properties:

DFT calculations (details)

Magnetic ordering

non-magnetic

Total magnetic moment

0.00 μB/cell

Averaged magnetic moment

0.00 μB/atom

Magnetic polarization, Js = μ0Ms

0.00 T (= 0.0 emu/cm3)
Data for the Curie temperature are not available for this entry.
Data for the magnetic anisotropy are not available for this entry.

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

index species w x y z m (μB) Esoc100 (meV) Esoc001 (meV)
1 Fe 2c 0.000000 0.500000 0.000000 0.00 . .
2 Fe 2c 0.500000 0.000000 0.500000 0.00 . .
3 B 4g 0.500000 0.160558 0.873909 -0.00 . .
4 B 4g 0.500000 0.839442 0.126091 -0.00 . .
5 B 4g 0.000000 0.660558 0.626091 -0.00 . .
6 B 4g 0.000000 0.339442 0.373909 -0.00 . .
7 B 4g 0.500000 0.751193 0.813225 0.00 . .
8 B 4g 0.500000 0.248807 0.186775 0.00 . .
9 B 4g 0.000000 0.251193 0.686775 0.00 . .
10 B 4g 0.000000 0.748807 0.313225 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 Fe 2c 2 Fe 2c 3.79 .
1 Fe 2c 3 B 4g 2.91 .
1 Fe 2c 4 B 4g 2.91 .
1 Fe 2c 5 B 4g 1.41 .
1 Fe 2c 6 B 4g 1.41 .
1 Fe 2c 7 B 4g 2.68 .
1 Fe 2c 8 B 4g 2.68 .
1 Fe 2c 9 B 4g 1.62 .
1 Fe 2c 10 B 4g 1.62 .
2 Fe 2c 3 B 4g 1.41 .
2 Fe 2c 4 B 4g 1.41 .
2 Fe 2c 5 B 4g 2.91 .
2 Fe 2c 6 B 4g 2.91 .
2 Fe 2c 7 B 4g 1.62 .
2 Fe 2c 8 B 4g 1.62 .
2 Fe 2c 9 B 4g 2.68 .
2 Fe 2c 10 B 4g 2.68 .
3 B 4g 4 B 4g 1.86 .
3 B 4g 5 B 4g 3.56 .
3 B 4g 6 B 4g 2.88 .
3 B 4g 7 B 4g 2.18 .
3 B 4g 8 B 4g 1.05 .
3 B 4g 9 B 4g 2.38 .
3 B 4g 10 B 4g 3.41 .
4 B 4g 5 B 4g 2.88 .
4 B 4g 6 B 4g 3.56 .
4 B 4g 7 B 4g 1.05 .
4 B 4g 8 B 4g 2.18 .
4 B 4g 9 B 4g 3.41 .
4 B 4g 10 B 4g 2.38 .
5 B 4g 6 B 4g 1.86 .
5 B 4g 7 B 4g 2.38 .
5 B 4g 8 B 4g 3.41 .
5 B 4g 9 B 4g 2.18 .
5 B 4g 10 B 4g 1.05 .
6 B 4g 7 B 4g 3.41 .
6 B 4g 8 B 4g 2.38 .
6 B 4g 9 B 4g 1.05 .
6 B 4g 10 B 4g 2.18 .
7 B 4g 8 B 4g 2.87 .
7 B 4g 9 B 4g 3.50 .
7 B 4g 10 B 4g 2.72 .
8 B 4g 9 B 4g 2.72 .
8 B 4g 10 B 4g 3.50 .
9 B 4g 10 B 4g 2.87 .
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:


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-1079437
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