Material:

FeGe2

ID:

MMD-1191

Explore database:

Compounds with the same formula: FeGe2 (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

tetragonal

Space group number

140

Hermann-Mauguin

I4/mcm

Hall

-I 4 2c

Point group

4/mmm

Structure data:

Normalized formula

FeGe2

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

2

Structure search

MP

Lattice parameters:

a (Å)

5.9182

b (Å)

5.9182

c (Å)

4.9410

α (deg.)

90.000

β (deg.)

90.000

γ (deg.)

90.000

Volume (Å3)

173.060

Density (g/cm3)

7.719

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

-60.8 meV/atom

Formation energy above hull

20.5 meV/atom

Phase diagram:

Phase diagram

Related structures:

Compounds with the same formula: FeGe2

2 entries found

Compounds with the same elements: Fe-Ge

21 entries found

Magnetic properties:

DFT calculations (details)

Magnetic ordering

Ferromagnetic

Total magnetic moment

4.85 μB/cell

Averaged magnetic moment

0.40 μB/atom

Magnetic polarization, Js = μ0Ms

0.33 T (= 262.6 emu/cm3)
LMTO-GF calculations (details)

Curie temperature, TC

DFT calculations (details)

Magnetic anisotropy constant, Ka-c

-1.52 MJ/m3 (= -1.64 meV/cell)

Magnetic easy axis

ab plane

Magnetic hardness parameter, κ

4.21

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

index species w x y z m (μB) Esoc100 (meV) Esoc001 (meV)
1 Fe 4a 0.000000 0.000000 0.750000 1.34 . .
2 Fe 4a 0.000000 0.000000 0.250000 1.34 . .
3 Fe 4a 0.500000 0.500000 0.250000 1.35 . .
4 Fe 4a 0.500000 0.500000 0.750000 1.35 . .
5 Ge 8h 0.656173 0.156173 0.500000 -0.04 . .
6 Ge 8h 0.843827 0.656173 0.500000 -0.04 . .
7 Ge 8h 0.656173 0.843827 0.000000 -0.04 . .
8 Ge 8h 0.843827 0.343827 0.000000 -0.04 . .
9 Ge 8h 0.156173 0.656173 0.000000 -0.04 . .
10 Ge 8h 0.343827 0.156173 0.000000 -0.04 . .
11 Ge 8h 0.156173 0.343827 0.500000 -0.04 . .
12 Ge 8h 0.343827 0.843827 0.500000 -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 4a 2 Fe 4a 2.47 .
1 Fe 4a 3 Fe 4a 4.86 .
1 Fe 4a 4 Fe 4a 4.18 .
1 Fe 4a 5 Ge 8h 2.55 .
1 Fe 4a 6 Ge 8h 2.55 .
1 Fe 4a 7 Ge 8h 2.55 .
1 Fe 4a 8 Ge 8h 2.55 .
1 Fe 4a 9 Ge 8h 2.55 .
1 Fe 4a 10 Ge 8h 2.55 .
1 Fe 4a 11 Ge 8h 2.55 .
1 Fe 4a 12 Ge 8h 2.55 .
2 Fe 4a 3 Fe 4a 4.18 .
2 Fe 4a 4 Fe 4a 4.86 .
2 Fe 4a 5 Ge 8h 2.55 .
2 Fe 4a 6 Ge 8h 2.55 .
2 Fe 4a 7 Ge 8h 2.55 .
2 Fe 4a 8 Ge 8h 2.55 .
2 Fe 4a 9 Ge 8h 2.55 .
2 Fe 4a 10 Ge 8h 2.55 .
2 Fe 4a 11 Ge 8h 2.55 .
2 Fe 4a 12 Ge 8h 2.55 .
3 Fe 4a 4 Fe 4a 2.47 .
3 Fe 4a 5 Ge 8h 2.55 .
3 Fe 4a 6 Ge 8h 2.55 .
3 Fe 4a 7 Ge 8h 2.55 .
3 Fe 4a 8 Ge 8h 2.55 .
3 Fe 4a 9 Ge 8h 2.55 .
3 Fe 4a 10 Ge 8h 2.55 .
3 Fe 4a 11 Ge 8h 2.55 .
3 Fe 4a 12 Ge 8h 2.55 .
4 Fe 4a 5 Ge 8h 2.55 .
4 Fe 4a 6 Ge 8h 2.55 .
4 Fe 4a 7 Ge 8h 2.55 .
4 Fe 4a 8 Ge 8h 2.55 .
4 Fe 4a 9 Ge 8h 2.55 .
4 Fe 4a 10 Ge 8h 2.55 .
4 Fe 4a 11 Ge 8h 2.55 .
4 Fe 4a 12 Ge 8h 2.55 .
5 Ge 8h 6 Ge 8h 3.16 .
5 Ge 8h 7 Ge 8h 3.09 .
5 Ge 8h 8 Ge 8h 2.93 .
5 Ge 8h 9 Ge 8h 4.86 .
5 Ge 8h 10 Ge 8h 3.09 .
5 Ge 8h 11 Ge 8h 3.16 .
5 Ge 8h 12 Ge 8h 2.61 .
6 Ge 8h 7 Ge 8h 2.93 .
6 Ge 8h 8 Ge 8h 3.09 .
6 Ge 8h 9 Ge 8h 3.09 .
6 Ge 8h 10 Ge 8h 4.86 .
6 Ge 8h 11 Ge 8h 2.61 .
6 Ge 8h 12 Ge 8h 3.16 .
7 Ge 8h 8 Ge 8h 3.16 .
7 Ge 8h 9 Ge 8h 3.16 .
7 Ge 8h 10 Ge 8h 2.61 .
7 Ge 8h 11 Ge 8h 4.86 .
7 Ge 8h 12 Ge 8h 3.09 .
8 Ge 8h 9 Ge 8h 2.61 .
8 Ge 8h 10 Ge 8h 3.16 .
8 Ge 8h 11 Ge 8h 3.09 .
8 Ge 8h 12 Ge 8h 4.86 .
9 Ge 8h 10 Ge 8h 3.16 .
9 Ge 8h 11 Ge 8h 3.09 .
9 Ge 8h 12 Ge 8h 2.93 .
10 Ge 8h 11 Ge 8h 2.93 .
10 Ge 8h 12 Ge 8h 3.09 .
11 Ge 8h 12 Ge 8h 3.16 .
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) = (10, 10, 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-21117
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