Material:

Fe3Ge

ID:

MMD-1190

Explore database:

Compounds with the same formula: Fe3Ge (7 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

194

Hermann-Mauguin

P6_3/mmc

Hall

-P 6c 2c

Point group

6/mmm

Structure data:

Normalized formula

Fe3Ge

The number of formula units per unit cell

2

The total number of atoms per unit cell

8

The number of inequivalent sites per unit cell

2

Structure search

MP

Lattice parameters:

a (Å)

5.1358

b (Å)

5.1358

c (Å)

4.2201

α (deg.)

90.000

β (deg.)

90.000

γ (deg.)

120.000

Volume (Å3)

96.400

Density (g/cm3)

8.274

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

-93.2 meV/atom

Formation energy above hull

8.7 meV/atom

Phase diagram:

Phase diagram

Related structures:

Compounds with the same formula: Fe3Ge

7 entries found

Compounds with the same elements: Fe-Ge

21 entries found

Magnetic properties:

DFT calculations (details)

Magnetic ordering

Ferromagnetic

Total magnetic moment

12.83 μB/cell

Averaged magnetic moment

1.60 μB/atom

Magnetic polarization, Js = μ0Ms

1.55 T (= 1233.5 emu/cm3)
LMTO-GF calculations (details)

Curie temperature, TC

DFT calculations (details)

Magnetic anisotropy constant, Ka-c

-0.27 MJ/m3 (= -0.16 meV/cell)

Magnetic easy axis

ab plane

Magnetic hardness parameter, κ

0.37

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

index species w x y z m (μB) Esoc100 (meV) Esoc001 (meV)
1 Fe 6h 0.837524 0.675048 0.250000 2.19 . .
2 Fe 6h 0.162476 0.837524 0.750000 2.19 . .
3 Fe 6h 0.675048 0.837524 0.750000 2.19 . .
4 Fe 6h 0.324952 0.162476 0.250000 2.19 . .
5 Fe 6h 0.837524 0.162476 0.250000 2.19 . .
6 Fe 6h 0.162476 0.324952 0.750000 2.19 . .
7 Ge 2c 0.333333 0.666667 0.250000 -0.11 . .
8 Ge 2c 0.666667 0.333333 0.750000 -0.11 . .
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 2.56 .
1 Fe 6h 3 Fe 6h 2.56 .
1 Fe 6h 4 Fe 6h 2.50 .
1 Fe 6h 5 Fe 6h 2.50 .
1 Fe 6h 6 Fe 6h 3.58 .
1 Fe 6h 7 Ge 2c 2.57 .
1 Fe 6h 8 Ge 2c 2.60 .
2 Fe 6h 3 Fe 6h 2.50 .
2 Fe 6h 4 Fe 6h 2.56 .
2 Fe 6h 5 Fe 6h 3.58 .
2 Fe 6h 6 Fe 6h 2.50 .
2 Fe 6h 7 Ge 2c 2.60 .
2 Fe 6h 8 Ge 2c 2.57 .
3 Fe 6h 4 Fe 6h 3.58 .
3 Fe 6h 5 Fe 6h 2.56 .
3 Fe 6h 6 Fe 6h 2.50 .
3 Fe 6h 7 Ge 2c 2.60 .
3 Fe 6h 8 Ge 2c 2.57 .
4 Fe 6h 5 Fe 6h 2.50 .
4 Fe 6h 6 Fe 6h 2.56 .
4 Fe 6h 7 Ge 2c 2.57 .
4 Fe 6h 8 Ge 2c 2.60 .
5 Fe 6h 6 Fe 6h 2.56 .
5 Fe 6h 7 Ge 2c 2.57 .
5 Fe 6h 8 Ge 2c 2.60 .
6 Fe 6h 7 Ge 2c 2.60 .
6 Fe 6h 8 Ge 2c 2.57 .
7 Ge 2c 8 Ge 2c 3.64 .
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) = (14, 14, 14) 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-21078
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