Material:

FeGe

ID:

MMD-1200

Explore database:

Compounds with the same formula: FeGe (3 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

191

Hermann-Mauguin

P6/mmm

Hall

-P 6 2

Point group

6/mmm

Structure data:

Normalized formula

FeGe

The number of formula units per unit cell

3

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)

4.9723

b (Å)

4.9723

c (Å)

4.0413

α (deg.)

90.000

β (deg.)

90.000

γ (deg.)

120.000

Volume (Å3)

86.532

Density (g/cm3)

7.397

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

-121.9 meV/atom

Formation energy above hull

0 meV, (stable)

Phase diagram:

Phase diagram

Related structures:

Compounds with the same formula: FeGe

3 entries found

Compounds with the same elements: Fe-Ge

21 entries found

Magnetic properties:

DFT calculations (details)

Magnetic ordering

Ferromagnetic

Total magnetic moment

3.95 μB/cell

Averaged magnetic moment

0.66 μB/atom

Magnetic polarization, Js = μ0Ms

0.53 T (= 421.8 emu/cm3)
LMTO-GF calculations (details)

Curie temperature, TC

DFT calculations (details)

Magnetic anisotropy constant, Ka-c

0.47 MJ/m3 (= 0.26 meV/cell)

Magnetic easy axis

c

Magnetic hardness parameter, κ

1.43

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

index species w x y z m (μB) Esoc100 (meV) Esoc001 (meV)
1 Fe 3f 0.500000 0.500000 0.000000 1.40 . .
2 Fe 3f 0.500000 0.000000 0.000000 1.40 . .
3 Fe 3f 0.000000 0.500000 0.000000 1.40 . .
4 Ge 2d 0.666667 0.333333 0.500000 -0.05 . .
5 Ge 2d 0.000000 0.000000 0.000000 -0.07 . .
6 Ge 1a 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 3f 2 Fe 3f 2.49 .
1 Fe 3f 3 Fe 3f 2.49 .
1 Fe 3f 4 Ge 2d 2.48 .
1 Fe 3f 5 Ge 2d 2.49 .
1 Fe 3f 6 Ge 1a 2.48 .
2 Fe 3f 3 Fe 3f 2.49 .
2 Fe 3f 4 Ge 2d 2.48 .
2 Fe 3f 5 Ge 2d 2.49 .
2 Fe 3f 6 Ge 1a 2.48 .
3 Fe 3f 4 Ge 2d 2.48 .
3 Fe 3f 5 Ge 2d 2.49 .
3 Fe 3f 6 Ge 1a 2.48 .
4 Ge 2d 5 Ge 2d 3.51 .
4 Ge 2d 6 Ge 1a 2.87 .
5 Ge 2d 6 Ge 1a 3.51 .
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, 16) 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-22478
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