Material:

Fe7Ge4

ID:

MMD-1152

Explore database:

Compounds with the same formula: Fe7Ge4 (2 entries found)
Compounds with the same elements: Fe-Ge (21 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

187

Hermann-Mauguin

P-6m2

Hall

P -6 2

Point group

-6m2

Structure data:

Normalized formula

Fe7Ge4

The number of formula units per unit cell

1

The total number of atoms per unit cell

11

The number of inequivalent sites per unit cell

7

Structure search

MP

Lattice parameters:

a (Å)

4.0606

b (Å)

4.0606

c (Å)

9.9525

α (deg.)

90.000

β (deg.)

90.000

γ (deg.)

120.000

Volume (Å3)

142.119

Density (g/cm3)

7.962

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

-57.4 meV/atom

Formation energy above hull

53.6 meV/atom

Phase diagram:

Phase diagram

Related structures:

Compounds with the same formula: Fe7Ge4

2 entries found

Compounds with the same elements: Fe-Ge

21 entries found

Magnetic properties:

DFT calculations (details)

Magnetic ordering

Ferromagnetic

Total magnetic moment

12.85 μB/cell

Averaged magnetic moment

1.17 μB/atom

Magnetic polarization, Js = μ0Ms

1.05 T (= 835.6 emu/cm3)
LMTO-GF calculations (details)

Curie temperature, TC

DFT calculations (details)

Magnetic anisotropy constant, Ka-c

-0.34 MJ/m3 (= -0.30 meV/cell)

Magnetic easy axis

ab plane

Magnetic hardness parameter, κ

0.62

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

index species w x y z m (μB) Esoc100 (meV) Esoc001 (meV)
1 Fe 2g 0.000000 0.000000 0.876232 2.33 . .
2 Fe 2g 0.000000 0.000000 0.376210 2.17 . .
3 Fe 2g 0.000000 0.000000 0.123768 2.33 . .
4 Fe 2g 0.000000 0.000000 0.623790 2.17 . .
5 Fe 1f 0.666667 0.333333 0.500000 1.36 . .
6 Fe 2h 0.333333 0.666667 0.759859 1.40 . .
7 Fe 2h 0.333333 0.666667 0.240141 1.40 . .
8 Ge 2i 0.666667 0.333333 0.752781 -0.06 . .
9 Ge 2i 0.666667 0.333333 0.247219 -0.06 . .
10 Ge 1c 0.333333 0.666667 0.000000 -0.08 . .
11 Ge 1d 0.333333 0.666667 0.500000 -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 2g 2 Fe 2g 4.98 .
1 Fe 2g 3 Fe 2g 2.46 .
1 Fe 2g 4 Fe 2g 2.51 .
1 Fe 2g 5 Fe 1f 4.42 .
1 Fe 2g 6 Fe 2h 2.61 .
1 Fe 2g 7 Fe 2h 4.31 .
1 Fe 2g 8 Ge 2i 2.65 .
1 Fe 2g 9 Ge 2i 4.37 .
1 Fe 2g 10 Ge 1c 2.65 .
1 Fe 2g 11 Ge 1d 4.42 .
2 Fe 2g 3 Fe 2g 2.51 .
2 Fe 2g 4 Fe 2g 2.46 .
2 Fe 2g 5 Fe 1f 2.65 .
2 Fe 2g 6 Fe 2h 4.48 .
2 Fe 2g 7 Fe 2h 2.71 .
2 Fe 2g 8 Ge 2i 4.42 .
2 Fe 2g 9 Ge 2i 2.67 .
2 Fe 2g 10 Ge 1c 4.42 .
2 Fe 2g 11 Ge 1d 2.65 .
3 Fe 2g 4 Fe 2g 4.98 .
3 Fe 2g 5 Fe 1f 4.42 .
3 Fe 2g 6 Fe 2h 4.31 .
3 Fe 2g 7 Fe 2h 2.61 .
3 Fe 2g 8 Ge 2i 4.37 .
3 Fe 2g 9 Ge 2i 2.65 .
3 Fe 2g 10 Ge 1c 2.65 .
3 Fe 2g 11 Ge 1d 4.42 .
4 Fe 2g 5 Fe 1f 2.65 .
4 Fe 2g 6 Fe 2h 2.71 .
4 Fe 2g 7 Fe 2h 4.48 .
4 Fe 2g 8 Ge 2i 2.67 .
4 Fe 2g 9 Ge 2i 4.42 .
4 Fe 2g 10 Ge 1c 4.42 .
4 Fe 2g 11 Ge 1d 2.65 .
5 Fe 1f 6 Fe 2h 3.49 .
5 Fe 1f 7 Fe 2h 3.49 .
5 Fe 1f 8 Ge 2i 2.52 .
5 Fe 1f 9 Ge 2i 2.52 .
5 Fe 1f 10 Ge 1c 5.50 .
5 Fe 1f 11 Ge 1d 2.34 .
6 Fe 2h 7 Fe 2h 4.78 .
6 Fe 2h 8 Ge 2i 2.35 .
6 Fe 2h 9 Ge 2i 5.39 .
6 Fe 2h 10 Ge 1c 2.39 .
6 Fe 2h 11 Ge 1d 2.59 .
7 Fe 2h 8 Ge 2i 5.39 .
7 Fe 2h 9 Ge 2i 2.35 .
7 Fe 2h 10 Ge 1c 2.39 .
7 Fe 2h 11 Ge 1d 2.59 .
8 Ge 2i 9 Ge 2i 4.92 .
8 Ge 2i 10 Ge 1c 3.40 .
8 Ge 2i 11 Ge 1d 3.44 .
9 Ge 2i 10 Ge 1c 3.40 .
9 Ge 2i 11 Ge 1d 3.44 .
10 Ge 1c 11 Ge 1d 4.98 .
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) = (18, 18, 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-1225358
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