Material:

Fe2Mo

ID:

MMD-1072

Explore database:

Compounds with the same formula: Fe2Mo (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

hexagonal

Space group number

194

Hermann-Mauguin

P6_3/mmc

Hall

-P 6c 2c

Point group

6/mmm

Structure data:

Normalized formula

Fe2Mo

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

3

Structure search

MP

Lattice parameters:

a (Å)

4.6762

b (Å)

4.6762

c (Å)

7.7813

α (deg.)

90.000

β (deg.)

90.000

γ (deg.)

120.000

Volume (Å3)

147.355

Density (g/cm3)

9.359

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

-10.6 meV/atom

Formation energy above hull

0 meV, (stable)

Phase diagram:

Phase diagram

Related structures:

Compounds with the same formula: Fe2Mo

1 entry found

Compounds with the same elements: Fe-Mo

7 entries found

Magnetic properties:

DFT calculations (details)

Magnetic ordering

Ferromagnetic

Total magnetic moment

4.59 μB/cell

Averaged magnetic moment

0.38 μB/atom

Magnetic polarization, Js = μ0Ms

0.36 T (= 286.5 emu/cm3)
LMTO-GF calculations (details)

Curie temperature, TC

DFT calculations (details)

Magnetic anisotropy constant, Ka-c

-4.83 MJ/m3 (= -4.44 meV/cell)

Magnetic easy axis

ab plane

Magnetic hardness parameter, κ

4.77

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

index species w x y z m (μB) Esoc100 (meV) Esoc001 (meV)
1 Fe 6h 0.170529 0.829471 0.250000 1.19 . .
2 Fe 6h 0.170529 0.341058 0.250000 1.19 . .
3 Fe 6h 0.658942 0.829471 0.250000 1.19 . .
4 Fe 6h 0.829471 0.170529 0.750000 1.19 . .
5 Fe 6h 0.829471 0.658942 0.750000 1.19 . .
6 Fe 6h 0.341058 0.170529 0.750000 1.19 . .
7 Fe 2a 0.000000 0.000000 0.500000 -1.18 . .
8 Fe 2a 0.000000 0.000000 0.000000 -1.18 . .
9 Mo 4f 0.333333 0.666667 0.931783 -0.04 . .
10 Mo 4f 0.666667 0.333333 0.068217 -0.04 . .
11 Mo 4f 0.666667 0.333333 0.431783 -0.04 . .
12 Mo 4f 0.333333 0.666667 0.568217 -0.04 . .
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 6h 2 Fe 6h 2.28 .
1 Fe 6h 3 Fe 6h 2.28 .
1 Fe 6h 4 Fe 6h 4.72 .
1 Fe 6h 5 Fe 6h 4.13 .
1 Fe 6h 6 Fe 6h 4.13 .
1 Fe 6h 7 Fe 2a 2.39 .
1 Fe 6h 8 Fe 2a 2.39 .
1 Fe 6h 9 Mo 4f 2.81 .
1 Fe 6h 10 Mo 4f 2.73 .
1 Fe 6h 11 Mo 4f 2.73 .
1 Fe 6h 12 Mo 4f 2.81 .
2 Fe 6h 3 Fe 6h 2.28 .
2 Fe 6h 4 Fe 6h 4.13 .
2 Fe 6h 5 Fe 6h 4.72 .
2 Fe 6h 6 Fe 6h 4.13 .
2 Fe 6h 7 Fe 2a 2.39 .
2 Fe 6h 8 Fe 2a 2.39 .
2 Fe 6h 9 Mo 4f 2.81 .
2 Fe 6h 10 Mo 4f 2.73 .
2 Fe 6h 11 Mo 4f 2.73 .
2 Fe 6h 12 Mo 4f 2.81 .
3 Fe 6h 4 Fe 6h 4.13 .
3 Fe 6h 5 Fe 6h 4.13 .
3 Fe 6h 6 Fe 6h 4.72 .
3 Fe 6h 7 Fe 2a 2.39 .
3 Fe 6h 8 Fe 2a 2.39 .
3 Fe 6h 9 Mo 4f 2.81 .
3 Fe 6h 10 Mo 4f 2.73 .
3 Fe 6h 11 Mo 4f 2.73 .
3 Fe 6h 12 Mo 4f 2.81 .
4 Fe 6h 5 Fe 6h 2.28 .
4 Fe 6h 6 Fe 6h 2.28 .
4 Fe 6h 7 Fe 2a 2.39 .
4 Fe 6h 8 Fe 2a 2.39 .
4 Fe 6h 9 Mo 4f 2.73 .
4 Fe 6h 10 Mo 4f 2.81 .
4 Fe 6h 11 Mo 4f 2.81 .
4 Fe 6h 12 Mo 4f 2.73 .
5 Fe 6h 6 Fe 6h 2.28 .
5 Fe 6h 7 Fe 2a 2.39 .
5 Fe 6h 8 Fe 2a 2.39 .
5 Fe 6h 9 Mo 4f 2.73 .
5 Fe 6h 10 Mo 4f 2.81 .
5 Fe 6h 11 Mo 4f 2.81 .
5 Fe 6h 12 Mo 4f 2.73 .
6 Fe 6h 7 Fe 2a 2.39 .
6 Fe 6h 8 Fe 2a 2.39 .
6 Fe 6h 9 Mo 4f 2.73 .
6 Fe 6h 10 Mo 4f 2.81 .
6 Fe 6h 11 Mo 4f 2.81 .
6 Fe 6h 12 Mo 4f 2.73 .
7 Fe 2a 8 Fe 2a 3.89 .
7 Fe 2a 9 Mo 4f 4.31 .
7 Fe 2a 10 Mo 4f 4.31 .
7 Fe 2a 11 Mo 4f 2.75 .
7 Fe 2a 12 Mo 4f 2.75 .
8 Fe 2a 9 Mo 4f 2.75 .
8 Fe 2a 10 Mo 4f 2.75 .
8 Fe 2a 11 Mo 4f 4.31 .
8 Fe 2a 12 Mo 4f 4.31 .
9 Mo 4f 10 Mo 4f 2.90 .
9 Mo 4f 11 Mo 4f 4.74 .
9 Mo 4f 12 Mo 4f 2.83 .
10 Mo 4f 11 Mo 4f 2.83 .
10 Mo 4f 12 Mo 4f 4.74 .
11 Mo 4f 12 Mo 4f 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) = (12, 12, 6) 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-1095682
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