Material:

Fe(BMo)2

ID:

MMD-2078

Explore database:

Compounds with the same formula: Fe(BMo)2 (1 entry found)
Compounds with the same elements: Fe-B-Mo (2 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

tetragonal

Space group number

127

Hermann-Mauguin

P4/mbm

Hall

-P 4 2ab

Point group

4/mmm

Structure data:

Normalized formula

Fe(BMo)2

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)

5.7759

b (Å)

5.7759

c (Å)

3.1664

α (deg.)

90.000

β (deg.)

90.000

γ (deg.)

90.000

Volume (Å3)

105.636

Density (g/cm3)

8.468

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

-453.1 meV/atom

Formation energy above hull

0 meV, (stable)

Phase diagram:

Phase diagram
The convex hull is temporarily not available while we perform maintenance.

Related structures:

Compounds with the same formula: Fe(BMo)2

1 entry found

Compounds with the same elements: Fe-B-Mo

2 entries found

Binary compounds in Fe-B system

14 entries found

Binary compounds in Fe-Mo system

7 entries found

Binary compounds in B-Mo system

No entries found

Magnetic properties:

DFT calculations (details)

Magnetic ordering

Ferromagnetic

Total magnetic moment

3.71 μB/cell

Averaged magnetic moment

0.37 μB/atom

Magnetic polarization, Js = μ0Ms

0.41 T (= 326.3 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 Fe 2a 0.500000 0.500000 0.000000 1.68 . .
2 Fe 2a 0.000000 0.000000 0.000000 1.68 . .
3 B 4g 0.113078 0.613078 0.000000 -0.02 . .
4 B 4g 0.886922 0.386922 0.000000 -0.02 . .
5 B 4g 0.613078 0.886922 0.000000 -0.02 . .
6 B 4g 0.386922 0.113078 0.000000 -0.02 . .
7 Mo 4h 0.677605 0.177605 0.500000 0.07 . .
8 Mo 4h 0.322395 0.822395 0.500000 0.07 . .
9 Mo 4h 0.177605 0.322395 0.500000 0.07 . .
10 Mo 4h 0.822395 0.677605 0.500000 0.07 . .
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 2a 2 Fe 2a 4.08 .
1 Fe 2a 3 B 4g 2.33 .
1 Fe 2a 4 B 4g 2.33 .
1 Fe 2a 5 B 4g 2.33 .
1 Fe 2a 6 B 4g 2.33 .
1 Fe 2a 7 Mo 4h 2.65 .
1 Fe 2a 8 Mo 4h 2.65 .
1 Fe 2a 9 Mo 4h 2.65 .
1 Fe 2a 10 Mo 4h 2.65 .
2 Fe 2a 3 B 4g 2.33 .
2 Fe 2a 4 B 4g 2.33 .
2 Fe 2a 5 B 4g 2.33 .
2 Fe 2a 6 B 4g 2.33 .
2 Fe 2a 7 Mo 4h 2.65 .
2 Fe 2a 8 Mo 4h 2.65 .
2 Fe 2a 9 Mo 4h 2.65 .
2 Fe 2a 10 Mo 4h 2.65 .
3 B 4g 4 B 4g 1.85 .
3 B 4g 5 B 4g 3.29 .
3 B 4g 6 B 4g 3.29 .
3 B 4g 7 Mo 4h 3.89 .
3 B 4g 8 Mo 4h 2.33 .
3 B 4g 9 Mo 4h 2.34 .
3 B 4g 10 Mo 4h 2.34 .
4 B 4g 5 B 4g 3.29 .
4 B 4g 6 B 4g 3.29 .
4 B 4g 7 Mo 4h 2.33 .
4 B 4g 8 Mo 4h 3.89 .
4 B 4g 9 Mo 4h 2.34 .
4 B 4g 10 Mo 4h 2.34 .
5 B 4g 6 B 4g 1.85 .
5 B 4g 7 Mo 4h 2.34 .
5 B 4g 8 Mo 4h 2.34 .
5 B 4g 9 Mo 4h 3.89 .
5 B 4g 10 Mo 4h 2.33 .
6 B 4g 7 Mo 4h 2.34 .
6 B 4g 8 Mo 4h 2.34 .
6 B 4g 9 Mo 4h 2.33 .
6 B 4g 10 Mo 4h 3.89 .
7 Mo 4h 8 Mo 4h 2.90 .
7 Mo 4h 9 Mo 4h 3.01 .
7 Mo 4h 10 Mo 4h 3.01 .
8 Mo 4h 9 Mo 4h 3.01 .
8 Mo 4h 10 Mo 4h 3.01 .
9 Mo 4h 10 Mo 4h 2.90 .
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-1078299
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