Material:

Fe3Ge

ID:

MMD-188

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

orthorhombic

Space group number

63

Hermann-Mauguin

Cmcm

Hall

-C 2c 2

Point group

mmm

Structure data:

Normalized formula

Fe3Ge

The number of formula units per unit cell

4

The total number of atoms per unit cell

16

The number of inequivalent sites per unit cell

3

Structure search

AGA search

Lattice parameters:

a (Å)

6.7540

b (Å)

7.4380

c (Å)

3.8700

α (deg.)

90.000

β (deg.)

90.000

γ (deg.)

90.000

Volume (Å3)

194.414

Density (g/cm3)

8.206

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

-24.9 meV/atom

Formation energy above hull

77.1 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

24.79 μB/cell

Averaged magnetic moment

1.55 μB/atom

Magnetic polarization, Js = μ0Ms

1.49 T (= 1185.7 emu/cm3)
LMTO-GF calculations (details)

Curie temperature, TC

DFT calculations (details)

Magnetic anisotropy constant, Ka-c

-0.09 MJ/m3 (= -0.11 meV/cell)

Magnetic anisotropy constant, Kb-c

0.32 MJ/m3 (= 0.39 meV/cell)

Magnetic anisotropy constant, Kb-a

0.41 MJ/m3 (= 0.49 meV/cell)

Magnetic easy axis

a

Magnetic hardness parameter, κ

0.22

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

index species w x y z m (μB) Esoc100 (meV) Esoc001 (meV)
1 Fe 8g 0.725640 0.387660 0.250000 2.01 . .
2 Fe 8g 0.274360 0.612340 0.750000 2.01 . .
3 Fe 8g 0.274360 0.387660 0.250000 2.01 . .
4 Fe 8g 0.725640 0.612340 0.750000 2.01 . .
5 Fe 8g 0.225640 0.887660 0.250000 2.01 . .
6 Fe 8g 0.774360 0.112340 0.750000 2.01 . .
7 Fe 8g 0.774360 0.887660 0.250000 2.01 . .
8 Fe 8g 0.225640 0.112340 0.750000 2.01 . .
9 Fe 4c 0.000000 0.616060 0.250000 2.38 . .
10 Fe 4c 0.000000 0.383940 0.750000 2.38 . .
11 Fe 4c 0.500000 0.116060 0.250000 2.38 . .
12 Fe 4c 0.500000 0.883940 0.750000 2.38 . .
13 Ge 4c 0.000000 0.168200 0.250000 -0.09 . .
14 Ge 4c 0.000000 0.831800 0.750000 -0.09 . .
15 Ge 4c 0.500000 0.668200 0.250000 -0.09 . .
16 Ge 4c 0.500000 0.331800 0.750000 -0.09 . .
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 8g 2 Fe 8g 3.98 .
1 Fe 8g 3 Fe 8g 3.05 .
1 Fe 8g 4 Fe 8g 2.56 .
1 Fe 8g 5 Fe 8g 5.02 .
1 Fe 8g 6 Fe 8g 2.84 .
1 Fe 8g 7 Fe 8g 3.73 .
1 Fe 8g 8 Fe 8g 4.40 .
1 Fe 8g 9 Fe 4c 2.51 .
1 Fe 8g 10 Fe 4c 2.68 .
1 Fe 8g 11 Fe 4c 2.53 .
1 Fe 8g 12 Fe 4c 4.44 .
1 Fe 8g 13 Ge 4c 2.47 .
1 Fe 8g 14 Ge 4c 4.25 .
1 Fe 8g 15 Ge 4c 2.58 .
1 Fe 8g 16 Ge 4c 2.50 .
2 Fe 8g 3 Fe 8g 2.56 .
2 Fe 8g 4 Fe 8g 3.05 .
2 Fe 8g 5 Fe 8g 2.84 .
2 Fe 8g 6 Fe 8g 5.02 .
2 Fe 8g 7 Fe 8g 4.40 .
2 Fe 8g 8 Fe 8g 3.73 .
2 Fe 8g 9 Fe 4c 2.68 .
2 Fe 8g 10 Fe 4c 2.51 .
2 Fe 8g 11 Fe 4c 4.44 .
2 Fe 8g 12 Fe 4c 2.53 .
2 Fe 8g 13 Ge 4c 4.25 .
2 Fe 8g 14 Ge 4c 2.47 .
2 Fe 8g 15 Ge 4c 2.50 .
2 Fe 8g 16 Ge 4c 2.58 .
3 Fe 8g 4 Fe 8g 3.98 .
3 Fe 8g 5 Fe 8g 3.73 .
3 Fe 8g 6 Fe 8g 4.40 .
3 Fe 8g 7 Fe 8g 5.02 .
3 Fe 8g 8 Fe 8g 2.84 .
3 Fe 8g 9 Fe 4c 2.51 .
3 Fe 8g 10 Fe 4c 2.68 .
3 Fe 8g 11 Fe 4c 2.53 .
3 Fe 8g 12 Fe 4c 4.44 .
3 Fe 8g 13 Ge 4c 2.47 .
3 Fe 8g 14 Ge 4c 4.25 .
3 Fe 8g 15 Ge 4c 2.58 .
3 Fe 8g 16 Ge 4c 2.50 .
4 Fe 8g 5 Fe 8g 4.40 .
4 Fe 8g 6 Fe 8g 3.73 .
4 Fe 8g 7 Fe 8g 2.84 .
4 Fe 8g 8 Fe 8g 5.02 .
4 Fe 8g 9 Fe 4c 2.68 .
4 Fe 8g 10 Fe 4c 2.51 .
4 Fe 8g 11 Fe 4c 4.44 .
4 Fe 8g 12 Fe 4c 2.53 .
4 Fe 8g 13 Ge 4c 4.25 .
4 Fe 8g 14 Ge 4c 2.47 .
4 Fe 8g 15 Ge 4c 2.50 .
4 Fe 8g 16 Ge 4c 2.58 .
5 Fe 8g 6 Fe 8g 3.98 .
5 Fe 8g 7 Fe 8g 3.05 .
5 Fe 8g 8 Fe 8g 2.56 .
5 Fe 8g 9 Fe 4c 2.53 .
5 Fe 8g 10 Fe 4c 4.44 .
5 Fe 8g 11 Fe 4c 2.51 .
5 Fe 8g 12 Fe 4c 2.68 .
5 Fe 8g 13 Ge 4c 2.58 .
5 Fe 8g 14 Ge 4c 2.50 .
5 Fe 8g 15 Ge 4c 2.47 .
5 Fe 8g 16 Ge 4c 4.25 .
6 Fe 8g 7 Fe 8g 2.56 .
6 Fe 8g 8 Fe 8g 3.05 .
6 Fe 8g 9 Fe 4c 4.44 .
6 Fe 8g 10 Fe 4c 2.53 .
6 Fe 8g 11 Fe 4c 2.68 .
6 Fe 8g 12 Fe 4c 2.51 .
6 Fe 8g 13 Ge 4c 2.50 .
6 Fe 8g 14 Ge 4c 2.58 .
6 Fe 8g 15 Ge 4c 4.25 .
6 Fe 8g 16 Ge 4c 2.47 .
7 Fe 8g 8 Fe 8g 3.98 .
7 Fe 8g 9 Fe 4c 2.53 .
7 Fe 8g 10 Fe 4c 4.44 .
7 Fe 8g 11 Fe 4c 2.51 .
7 Fe 8g 12 Fe 4c 2.68 .
7 Fe 8g 13 Ge 4c 2.58 .
7 Fe 8g 14 Ge 4c 2.50 .
7 Fe 8g 15 Ge 4c 2.47 .
7 Fe 8g 16 Ge 4c 4.25 .
8 Fe 8g 9 Fe 4c 4.44 .
8 Fe 8g 10 Fe 4c 2.53 .
8 Fe 8g 11 Fe 4c 2.68 .
8 Fe 8g 12 Fe 4c 2.51 .
8 Fe 8g 13 Ge 4c 2.50 .
8 Fe 8g 14 Ge 4c 2.58 .
8 Fe 8g 15 Ge 4c 4.25 .
8 Fe 8g 16 Ge 4c 2.47 .
9 Fe 4c 10 Fe 4c 2.59 .
9 Fe 4c 11 Fe 4c 5.02 .
9 Fe 4c 12 Fe 4c 4.37 .
9 Fe 4c 13 Ge 4c 3.33 .
9 Fe 4c 14 Ge 4c 2.51 .
9 Fe 4c 15 Ge 4c 3.40 .
9 Fe 4c 16 Ge 4c 4.43 .
10 Fe 4c 11 Fe 4c 4.37 .
10 Fe 4c 12 Fe 4c 5.02 .
10 Fe 4c 13 Ge 4c 2.51 .
10 Fe 4c 14 Ge 4c 3.33 .
10 Fe 4c 15 Ge 4c 4.43 .
10 Fe 4c 16 Ge 4c 3.40 .
11 Fe 4c 12 Fe 4c 2.59 .
11 Fe 4c 13 Ge 4c 3.40 .
11 Fe 4c 14 Ge 4c 4.43 .
11 Fe 4c 15 Ge 4c 3.33 .
11 Fe 4c 16 Ge 4c 2.51 .
12 Fe 4c 13 Ge 4c 4.43 .
12 Fe 4c 14 Ge 4c 3.40 .
12 Fe 4c 15 Ge 4c 2.51 .
12 Fe 4c 16 Ge 4c 3.33 .
13 Ge 4c 14 Ge 4c 3.16 .
13 Ge 4c 15 Ge 4c 5.02 .
13 Ge 4c 16 Ge 4c 4.08 .
14 Ge 4c 15 Ge 4c 4.08 .
14 Ge 4c 16 Ge 4c 5.02 .
15 Ge 4c 16 Ge 4c 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:

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) = (10, 8, 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

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