Material:

Fe2B4Mo

ID:

MMD-2334

Explore database:

Compounds with the same formula: Fe2B4Mo (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

orthorhombic

Space group number

71

Hermann-Mauguin

Immm

Hall

-I 2 2

Point group

mmm

Structure data:

Normalized formula

Fe2B4Mo

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)

2.9871

b (Å)

3.0985

c (Å)

12.5969

α (deg.)

90.000

β (deg.)

90.000

γ (deg.)

90.000

Volume (Å3)

116.592

Density (g/cm3)

7.146

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

-403.2 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: Fe2B4Mo

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

2.84 μB/cell

Averaged magnetic moment

0.20 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 Fe 4i 0.500000 0.500000 0.315840 0.72 . .
2 Fe 4i 0.000000 0.000000 0.184160 0.72 . .
3 Fe 4i 0.000000 0.000000 0.815840 0.72 . .
4 Fe 4i 0.500000 0.500000 0.684160 0.72 . .
5 B 4j 0.500000 0.000000 0.425704 -0.01 . .
6 B 4j 0.000000 0.500000 0.074296 -0.01 . .
7 B 4j 0.000000 0.000000 0.347519 -0.01 . .
8 B 4j 0.500000 0.500000 0.152481 -0.01 . .
9 B 4i 0.000000 0.500000 0.925704 -0.01 . .
10 B 4i 0.500000 0.000000 0.574296 -0.01 . .
11 B 4i 0.500000 0.500000 0.847519 -0.01 . .
12 B 4i 0.000000 0.000000 0.652481 -0.01 . .
13 Mo 2b 0.500000 0.000000 0.000000 -0.02 . .
14 Mo 2b 0.000000 0.500000 0.500000 -0.02 . .
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 4i 2 Fe 4i 2.72 .
1 Fe 4i 3 Fe 4i 6.66 .
1 Fe 4i 4 Fe 4i 4.64 .
1 Fe 4i 5 B 4j 2.08 .
1 Fe 4i 6 B 4j 3.39 .
1 Fe 4i 7 B 4j 2.19 .
1 Fe 4i 8 B 4j 2.06 .
1 Fe 4i 9 B 4i 5.14 .
1 Fe 4i 10 B 4i 3.61 .
1 Fe 4i 11 B 4i 5.90 .
1 Fe 4i 12 B 4i 4.76 .
1 Fe 4i 13 Mo 2b 4.27 .
1 Fe 4i 14 Mo 2b 2.76 .
2 Fe 4i 3 Fe 4i 4.64 .
2 Fe 4i 4 Fe 4i 6.66 .
2 Fe 4i 5 B 4j 3.39 .
2 Fe 4i 6 B 4j 2.08 .
2 Fe 4i 7 B 4j 2.06 .
2 Fe 4i 8 B 4j 2.19 .
2 Fe 4i 9 B 4i 3.61 .
2 Fe 4i 10 B 4i 5.14 .
2 Fe 4i 11 B 4i 4.76 .
2 Fe 4i 12 B 4i 5.90 .
2 Fe 4i 13 Mo 2b 2.76 .
2 Fe 4i 14 Mo 2b 4.27 .
3 Fe 4i 4 Fe 4i 2.72 .
3 Fe 4i 5 B 4j 5.14 .
3 Fe 4i 6 B 4j 3.61 .
3 Fe 4i 7 B 4j 5.90 .
3 Fe 4i 8 B 4j 4.76 .
3 Fe 4i 9 B 4i 2.08 .
3 Fe 4i 10 B 4i 3.39 .
3 Fe 4i 11 B 4i 2.19 .
3 Fe 4i 12 B 4i 2.06 .
3 Fe 4i 13 Mo 2b 2.76 .
3 Fe 4i 14 Mo 2b 4.27 .
4 Fe 4i 5 B 4j 3.61 .
4 Fe 4i 6 B 4j 5.14 .
4 Fe 4i 7 B 4j 4.76 .
4 Fe 4i 8 B 4j 5.90 .
4 Fe 4i 9 B 4i 3.39 .
4 Fe 4i 10 B 4i 2.08 .
4 Fe 4i 11 B 4i 2.06 .
4 Fe 4i 12 B 4i 2.19 .
4 Fe 4i 13 Mo 2b 4.27 .
4 Fe 4i 14 Mo 2b 2.76 .
5 B 4j 6 B 4j 4.92 .
5 B 4j 7 B 4j 1.79 .
5 B 4j 8 B 4j 3.77 .
5 B 4j 9 B 4i 6.66 .
5 B 4j 10 B 4i 1.87 .
5 B 4j 11 B 4i 5.53 .
5 B 4j 12 B 4i 3.22 .
5 B 4j 13 Mo 2b 5.36 .
5 B 4j 14 Mo 2b 2.35 .
6 B 4j 7 B 4j 3.77 .
6 B 4j 8 B 4j 1.79 .
6 B 4j 9 B 4i 1.87 .
6 B 4j 10 B 4i 6.66 .
6 B 4j 11 B 4i 3.22 .
6 B 4j 12 B 4i 5.53 .
6 B 4j 13 Mo 2b 2.35 .
6 B 4j 14 Mo 2b 5.36 .
7 B 4j 8 B 4j 3.27 .
7 B 4j 9 B 4i 5.53 .
7 B 4j 10 B 4i 3.22 .
7 B 4j 11 B 4i 6.66 .
7 B 4j 12 B 4i 3.84 .
7 B 4j 13 Mo 2b 4.63 .
7 B 4j 14 Mo 2b 2.47 .
8 B 4j 9 B 4i 3.22 .
8 B 4j 10 B 4i 5.53 .
8 B 4j 11 B 4i 3.84 .
8 B 4j 12 B 4i 6.66 .
8 B 4j 13 Mo 2b 2.47 .
8 B 4j 14 Mo 2b 4.63 .
9 B 4i 10 B 4i 4.92 .
9 B 4i 11 B 4i 1.79 .
9 B 4i 12 B 4i 3.77 .
9 B 4i 13 Mo 2b 2.35 .
9 B 4i 14 Mo 2b 5.36 .
10 B 4i 11 B 4i 3.77 .
10 B 4i 12 B 4i 1.79 .
10 B 4i 13 Mo 2b 5.36 .
10 B 4i 14 Mo 2b 2.35 .
11 B 4i 12 B 4i 3.27 .
11 B 4i 13 Mo 2b 2.47 .
11 B 4i 14 Mo 2b 4.63 .
12 B 4i 13 Mo 2b 4.63 .
12 B 4i 14 Mo 2b 2.47 .
13 Mo 2b 14 Mo 2b 6.66 .
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-15722
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