Material:

Fe2Ge

ID:

MMD-1183

Explore database:

Compounds with the same formula: Fe2Ge (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

194

Hermann-Mauguin

P6_3/mmc

Hall

-P 6c 2c

Point group

6/mmm

Structure data:

Normalized formula

Fe2Ge

The number of formula units per unit cell

2

The total number of atoms per unit cell

6

The number of inequivalent sites per unit cell

3

Structure search

MP

Lattice parameters:

a (Å)

4.1329

b (Å)

4.1329

c (Å)

5.0088

α (deg.)

90.000

β (deg.)

90.000

γ (deg.)

120.000

Volume (Å3)

74.091

Density (g/cm3)

8.263

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

-29.7 meV/atom

Formation energy above hull

78.9 meV/atom

Phase diagram:

Phase diagram

Related structures:

Compounds with the same formula: Fe2Ge

2 entries found

Compounds with the same elements: Fe-Ge

21 entries found

Magnetic properties:

DFT calculations (details)

Magnetic ordering

Ferromagnetic

Total magnetic moment

7.86 μB/cell

Averaged magnetic moment

1.31 μB/atom

Magnetic polarization, Js = μ0Ms

1.24 T (= 986.8 emu/cm3)
LMTO-GF calculations (details)

Curie temperature, TC

DFT calculations (details)

Magnetic anisotropy constant, Ka-c

-0.90 MJ/m3 (= -0.42 meV/cell)

Magnetic easy axis

ab plane

Magnetic hardness parameter, κ

0.86

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

index species w x y z m (μB) Esoc100 (meV) Esoc001 (meV)
1 Fe 2a 0.000000 0.000000 0.000000 2.40 . .
2 Fe 2a 0.000000 0.000000 0.500000 2.40 . .
3 Fe 2d 0.333333 0.666667 0.750000 1.59 . .
4 Fe 2d 0.666667 0.333333 0.250000 1.59 . .
5 Ge 2c 0.333333 0.666667 0.250000 -0.06 . .
6 Ge 2c 0.666667 0.333333 0.750000 -0.06 . .
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 2a 2 Fe 2a 2.50 .
1 Fe 2a 3 Fe 2d 2.69 .
1 Fe 2a 4 Fe 2d 2.69 .
1 Fe 2a 5 Ge 2c 2.69 .
1 Fe 2a 6 Ge 2c 2.69 .
2 Fe 2a 3 Fe 2d 2.69 .
2 Fe 2a 4 Fe 2d 2.69 .
2 Fe 2a 5 Ge 2c 2.69 .
2 Fe 2a 6 Ge 2c 2.69 .
3 Fe 2d 4 Fe 2d 3.46 .
3 Fe 2d 5 Ge 2c 2.50 .
3 Fe 2d 6 Ge 2c 2.39 .
4 Fe 2d 5 Ge 2c 2.39 .
4 Fe 2d 6 Ge 2c 2.50 .
5 Ge 2c 6 Ge 2c 3.46 .
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, 12) 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-20432
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