Material:

FeMo2

ID:

MMD-1133

Explore database:

Compounds with the same formula: FeMo2 (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

orthorhombic

Space group number

69

Hermann-Mauguin

Fmmm

Hall

-F 2 2

Point group

mmm

Structure data:

Normalized formula

FeMo2

The number of formula units per unit cell

4

The total number of atoms per unit cell

12

The number of inequivalent sites per unit cell

2

Structure search

MP

Lattice parameters:

a (Å)

3.1612

b (Å)

4.2882

c (Å)

12.8837

α (deg.)

90.000

β (deg.)

90.000

γ (deg.)

90.000

Volume (Å3)

174.653

Density (g/cm3)

9.421

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

72.5 meV/atom

Formation energy above hull

78.4 meV/atom

Phase diagram:

Phase diagram

Related structures:

Compounds with the same formula: FeMo2

1 entry found

Compounds with the same elements: Fe-Mo

7 entries found

Magnetic properties:

DFT calculations (details)

Magnetic ordering

Ferromagnetic

Total magnetic moment

8.11 μB/cell

Averaged magnetic moment

0.68 μB/atom

Magnetic polarization, Js = μ0Ms

0.54 T (= 429.7 emu/cm3)
LMTO-GF calculations (details)

Curie temperature, TC

DFT calculations (details)

Magnetic anisotropy constant, Ka-c

-0.21 MJ/m3 (= -0.23 meV/cell)

Magnetic anisotropy constant, Kb-c

0.51 MJ/m3 (= 0.56 meV/cell)

Magnetic anisotropy constant, Kb-a

0.72 MJ/m3 (= 0.79 meV/cell)

Magnetic easy axis

a

Magnetic hardness parameter, κ

0.96

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

index species w x y z m (μB) Esoc100 (meV) Esoc001 (meV)
1 Fe 4a 0.000000 0.000000 0.000000 2.22 . .
2 Fe 4a 0.000000 0.500000 0.500000 2.22 . .
3 Fe 4a 0.500000 0.000000 0.500000 2.22 . .
4 Fe 4a 0.500000 0.500000 0.000000 2.22 . .
5 Mo 8i 0.500000 0.000000 0.838631 -0.05 . .
6 Mo 8i 0.000000 0.000000 0.661369 -0.05 . .
7 Mo 8i 0.500000 0.500000 0.338631 -0.05 . .
8 Mo 8i 0.000000 0.500000 0.161369 -0.05 . .
9 Mo 8i 0.000000 0.000000 0.338631 -0.05 . .
10 Mo 8i 0.500000 0.000000 0.161369 -0.05 . .
11 Mo 8i 0.000000 0.500000 0.838631 -0.05 . .
12 Mo 8i 0.500000 0.500000 0.661369 -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 Fe 4a 2 Fe 4a 6.79 .
1 Fe 4a 3 Fe 4a 6.63 .
1 Fe 4a 4 Fe 4a 2.66 .
1 Fe 4a 5 Mo 8i 2.61 .
1 Fe 4a 6 Mo 8i 4.36 .
1 Fe 4a 7 Mo 8i 5.11 .
1 Fe 4a 8 Mo 8i 2.99 .
1 Fe 4a 9 Mo 8i 4.36 .
1 Fe 4a 10 Mo 8i 2.61 .
1 Fe 4a 11 Mo 8i 2.99 .
1 Fe 4a 12 Mo 8i 5.11 .
2 Fe 4a 3 Fe 4a 2.66 .
2 Fe 4a 4 Fe 4a 6.63 .
2 Fe 4a 5 Mo 8i 5.11 .
2 Fe 4a 6 Mo 8i 2.99 .
2 Fe 4a 7 Mo 8i 2.61 .
2 Fe 4a 8 Mo 8i 4.36 .
2 Fe 4a 9 Mo 8i 2.99 .
2 Fe 4a 10 Mo 8i 5.11 .
2 Fe 4a 11 Mo 8i 4.36 .
2 Fe 4a 12 Mo 8i 2.61 .
3 Fe 4a 4 Fe 4a 6.79 .
3 Fe 4a 5 Mo 8i 4.36 .
3 Fe 4a 6 Mo 8i 2.61 .
3 Fe 4a 7 Mo 8i 2.99 .
3 Fe 4a 8 Mo 8i 5.11 .
3 Fe 4a 9 Mo 8i 2.61 .
3 Fe 4a 10 Mo 8i 4.36 .
3 Fe 4a 11 Mo 8i 5.11 .
3 Fe 4a 12 Mo 8i 2.99 .
4 Fe 4a 5 Mo 8i 2.99 .
4 Fe 4a 6 Mo 8i 5.11 .
4 Fe 4a 7 Mo 8i 4.36 .
4 Fe 4a 8 Mo 8i 2.61 .
4 Fe 4a 9 Mo 8i 5.11 .
4 Fe 4a 10 Mo 8i 2.99 .
4 Fe 4a 11 Mo 8i 2.61 .
4 Fe 4a 12 Mo 8i 4.36 .
5 Mo 8i 6 Mo 8i 2.78 .
5 Mo 8i 7 Mo 8i 6.79 .
5 Mo 8i 8 Mo 8i 4.94 .
5 Mo 8i 9 Mo 8i 6.63 .
5 Mo 8i 10 Mo 8i 4.16 .
5 Mo 8i 11 Mo 8i 2.66 .
5 Mo 8i 12 Mo 8i 3.13 .
6 Mo 8i 7 Mo 8i 4.94 .
6 Mo 8i 8 Mo 8i 6.79 .
6 Mo 8i 9 Mo 8i 4.16 .
6 Mo 8i 10 Mo 8i 6.63 .
6 Mo 8i 11 Mo 8i 3.13 .
6 Mo 8i 12 Mo 8i 2.66 .
7 Mo 8i 8 Mo 8i 2.78 .
7 Mo 8i 9 Mo 8i 2.66 .
7 Mo 8i 10 Mo 8i 3.13 .
7 Mo 8i 11 Mo 8i 6.63 .
7 Mo 8i 12 Mo 8i 4.16 .
8 Mo 8i 9 Mo 8i 3.13 .
8 Mo 8i 10 Mo 8i 2.66 .
8 Mo 8i 11 Mo 8i 4.16 .
8 Mo 8i 12 Mo 8i 6.63 .
9 Mo 8i 10 Mo 8i 2.78 .
9 Mo 8i 11 Mo 8i 6.79 .
9 Mo 8i 12 Mo 8i 4.94 .
10 Mo 8i 11 Mo 8i 4.94 .
10 Mo 8i 12 Mo 8i 6.79 .
11 Mo 8i 12 Mo 8i 2.78 .
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) = (20, 14, 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-1224941
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