Material:

Fe4Mo

ID:

MMD-1150

Explore database:

Compounds with the same formula: Fe4Mo (1 entry found)
Compounds with the same elements: Fe-Mo (7 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

139

Hermann-Mauguin

I4/mmm

Hall

-I 4 2

Point group

4/mmm

Structure data:

Normalized formula

Fe4Mo

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)

2.6074

b (Å)

2.6074

c (Å)

18.4279

α (deg.)

90.000

β (deg.)

90.000

γ (deg.)

90.000

Volume (Å3)

125.282

Density (g/cm3)

8.465

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

175.2 meV/atom

Formation energy above hull

181.5 meV/atom

Phase diagram:

Phase diagram

Related structures:

Compounds with the same formula: Fe4Mo

1 entry found

Compounds with the same elements: Fe-Mo

7 entries found

Magnetic properties:

DFT calculations (details)

Magnetic ordering

Ferromagnetic

Total magnetic moment

17.87 μB/cell

Averaged magnetic moment

1.79 μB/atom

Magnetic polarization, Js = μ0Ms

1.66 T (= 1321.0 emu/cm3)
LMTO-GF calculations (details)

Curie temperature, TC

DFT calculations (details)

Magnetic anisotropy constant, Ka-c

-1.06 MJ/m3 (= -0.83 meV/cell)

Magnetic easy axis

ab plane

Magnetic hardness parameter, κ

0.70

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

index species w x y z m (μB) Esoc100 (meV) Esoc001 (meV)
1 Fe 4e 0.500000 0.500000 0.888434 2.24 . .
2 Fe 4e 0.000000 0.000000 0.794146 2.38 . .
3 Fe 4e 0.500000 0.500000 0.705854 2.38 . .
4 Fe 4e 0.000000 0.000000 0.611566 2.24 . .
5 Fe 4e 0.000000 0.000000 0.388434 2.24 . .
6 Fe 4e 0.500000 0.500000 0.294146 2.38 . .
7 Fe 4e 0.000000 0.000000 0.205854 2.38 . .
8 Fe 4e 0.500000 0.500000 0.111566 2.24 . .
9 Mo 2a 0.000000 0.000000 0.000000 -0.15 . .
10 Mo 2a 0.500000 0.500000 0.500000 -0.15 . .
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 4e 2 Fe 4e 2.53 .
1 Fe 4e 3 Fe 4e 3.36 .
1 Fe 4e 4 Fe 4e 5.42 .
1 Fe 4e 5 Fe 4e 9.40 .
1 Fe 4e 6 Fe 4e 7.48 .
1 Fe 4e 7 Fe 4e 6.13 .
1 Fe 4e 8 Fe 4e 4.11 .
1 Fe 4e 9 Mo 2a 2.76 .
1 Fe 4e 10 Mo 2a 7.16 .
2 Fe 4e 3 Fe 4e 2.46 .
2 Fe 4e 4 Fe 4e 3.36 .
2 Fe 4e 5 Fe 4e 7.48 .
2 Fe 4e 6 Fe 4e 9.40 .
2 Fe 4e 7 Fe 4e 7.59 .
2 Fe 4e 8 Fe 4e 6.13 .
2 Fe 4e 9 Mo 2a 3.79 .
2 Fe 4e 10 Mo 2a 5.73 .
3 Fe 4e 4 Fe 4e 2.53 .
3 Fe 4e 5 Fe 4e 6.13 .
3 Fe 4e 6 Fe 4e 7.59 .
3 Fe 4e 7 Fe 4e 9.40 .
3 Fe 4e 8 Fe 4e 7.48 .
3 Fe 4e 9 Mo 2a 5.73 .
3 Fe 4e 10 Mo 2a 3.79 .
4 Fe 4e 5 Fe 4e 4.11 .
4 Fe 4e 6 Fe 4e 6.13 .
4 Fe 4e 7 Fe 4e 7.48 .
4 Fe 4e 8 Fe 4e 9.40 .
4 Fe 4e 9 Mo 2a 7.16 .
4 Fe 4e 10 Mo 2a 2.76 .
5 Fe 4e 6 Fe 4e 2.53 .
5 Fe 4e 7 Fe 4e 3.36 .
5 Fe 4e 8 Fe 4e 5.42 .
5 Fe 4e 9 Mo 2a 7.16 .
5 Fe 4e 10 Mo 2a 2.76 .
6 Fe 4e 7 Fe 4e 2.46 .
6 Fe 4e 8 Fe 4e 3.36 .
6 Fe 4e 9 Mo 2a 5.73 .
6 Fe 4e 10 Mo 2a 3.79 .
7 Fe 4e 8 Fe 4e 2.53 .
7 Fe 4e 9 Mo 2a 3.79 .
7 Fe 4e 10 Mo 2a 5.73 .
8 Fe 4e 9 Mo 2a 2.76 .
8 Fe 4e 10 Mo 2a 7.16 .
9 Mo 2a 10 Mo 2a 9.40 .
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) = (24, 24, 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-1225226
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