Material:

Fe13Ge3

ID:

MMD-1243

Explore database:

Compounds with the same formula: Fe13Ge3 (1 entry 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

cubic

Space group number

221

Hermann-Mauguin

Pm-3m

Hall

-P 4 2 3

Point group

m-3m

Structure data:

Normalized formula

Fe13Ge3

The number of formula units per unit cell

1

The total number of atoms per unit cell

16

The number of inequivalent sites per unit cell

5

Structure search

MP

Lattice parameters:

a (Å)

5.7295

b (Å)

5.7295

c (Å)

5.7295

α (deg.)

90.000

β (deg.)

90.000

γ (deg.)

90.000

Volume (Å3)

188.080

Density (g/cm3)

8.334

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

-77.2 meV/atom

Formation energy above hull

0 meV, (stable)

Phase diagram:

Phase diagram

Related structures:

Compounds with the same formula: Fe13Ge3

1 entry found

Compounds with the same elements: Fe-Ge

21 entries found

Magnetic properties:

DFT calculations (details)

Magnetic ordering

Ferromagnetic

Total magnetic moment

26.88 μB/cell

Averaged magnetic moment

1.68 μB/atom

Magnetic polarization, Js = μ0Ms

1.67 T (= 1328.9 emu/cm3)
LMTO-GF calculations (details)

Curie temperature, TC

DFT calculations (details)

Magnetic anisotropy constant, Kd-a

0.00 MJ/m3 (= 0.00 meV/cell)

Magnetic easy axis

a

Magnetic hardness parameter, κ

0.02

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

index species w x y z m (μB) Esoc100 (meV) Esoc001 (meV)
1 Fe 8g 0.751903 0.751903 0.248097 1.89 . .
2 Fe 8g 0.751903 0.751903 0.751903 1.89 . .
3 Fe 8g 0.751903 0.248097 0.248097 1.89 . .
4 Fe 8g 0.248097 0.248097 0.751903 1.89 . .
5 Fe 8g 0.248097 0.751903 0.751903 1.89 . .
6 Fe 8g 0.000000 0.500000 0.000000 2.50 . .
7 Fe 8g 0.000000 0.000000 0.000000 2.52 . .
8 Fe 8g 0.248097 0.751903 0.248097 1.89 . .
9 Fe 3d 0.751903 0.248097 0.751903 1.89 . .
10 Fe 3d 0.500000 0.000000 0.000000 2.50 . .
11 Fe 3d 0.248097 0.248097 0.248097 1.89 . .
12 Fe 1a 0.000000 0.000000 0.500000 2.50 . .
13 Fe 1b 0.500000 0.500000 0.500000 2.44 . .
14 Ge 3c 0.000000 0.500000 0.500000 -0.07 . .
15 Ge 3c 0.500000 0.500000 0.000000 -0.07 . .
16 Ge 3c 0.500000 0.000000 0.500000 -0.07 . .
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 2.84 .
1 Fe 8g 3 Fe 8g 2.84 .
1 Fe 8g 4 Fe 8g 4.92 .
1 Fe 8g 5 Fe 8g 4.02 .
1 Fe 8g 6 Fe 8g 2.47 .
1 Fe 8g 7 Fe 8g 2.46 .
1 Fe 8g 8 Fe 8g 2.84 .
1 Fe 8g 9 Fe 3d 4.02 .
1 Fe 8g 10 Fe 3d 2.47 .
1 Fe 8g 11 Fe 3d 4.02 .
1 Fe 8g 12 Fe 1a 2.47 .
1 Fe 8g 13 Fe 1b 2.50 .
1 Fe 8g 14 Ge 3c 2.49 .
1 Fe 8g 15 Ge 3c 2.49 .
1 Fe 8g 16 Ge 3c 2.49 .
2 Fe 8g 3 Fe 8g 4.02 .
2 Fe 8g 4 Fe 8g 4.02 .
2 Fe 8g 5 Fe 8g 2.84 .
2 Fe 8g 6 Fe 8g 2.47 .
2 Fe 8g 7 Fe 8g 2.46 .
2 Fe 8g 8 Fe 8g 4.02 .
2 Fe 8g 9 Fe 3d 2.84 .
2 Fe 8g 10 Fe 3d 2.47 .
2 Fe 8g 11 Fe 3d 4.92 .
2 Fe 8g 12 Fe 1a 2.47 .
2 Fe 8g 13 Fe 1b 2.50 .
2 Fe 8g 14 Ge 3c 2.49 .
2 Fe 8g 15 Ge 3c 2.49 .
2 Fe 8g 16 Ge 3c 2.49 .
3 Fe 8g 4 Fe 8g 4.02 .
3 Fe 8g 5 Fe 8g 4.92 .
3 Fe 8g 6 Fe 8g 2.47 .
3 Fe 8g 7 Fe 8g 2.46 .
3 Fe 8g 8 Fe 8g 4.02 .
3 Fe 8g 9 Fe 3d 2.84 .
3 Fe 8g 10 Fe 3d 2.47 .
3 Fe 8g 11 Fe 3d 2.84 .
3 Fe 8g 12 Fe 1a 2.47 .
3 Fe 8g 13 Fe 1b 2.50 .
3 Fe 8g 14 Ge 3c 2.49 .
3 Fe 8g 15 Ge 3c 2.49 .
3 Fe 8g 16 Ge 3c 2.49 .
4 Fe 8g 5 Fe 8g 2.84 .
4 Fe 8g 6 Fe 8g 2.47 .
4 Fe 8g 7 Fe 8g 2.46 .
4 Fe 8g 8 Fe 8g 4.02 .
4 Fe 8g 9 Fe 3d 2.84 .
4 Fe 8g 10 Fe 3d 2.47 .
4 Fe 8g 11 Fe 3d 2.84 .
4 Fe 8g 12 Fe 1a 2.47 .
4 Fe 8g 13 Fe 1b 2.50 .
4 Fe 8g 14 Ge 3c 2.49 .
4 Fe 8g 15 Ge 3c 2.49 .
4 Fe 8g 16 Ge 3c 2.49 .
5 Fe 8g 6 Fe 8g 2.47 .
5 Fe 8g 7 Fe 8g 2.46 .
5 Fe 8g 8 Fe 8g 2.84 .
5 Fe 8g 9 Fe 3d 4.02 .
5 Fe 8g 10 Fe 3d 2.47 .
5 Fe 8g 11 Fe 3d 4.02 .
5 Fe 8g 12 Fe 1a 2.47 .
5 Fe 8g 13 Fe 1b 2.50 .
5 Fe 8g 14 Ge 3c 2.49 .
5 Fe 8g 15 Ge 3c 2.49 .
5 Fe 8g 16 Ge 3c 2.49 .
6 Fe 8g 7 Fe 8g 2.86 .
6 Fe 8g 8 Fe 8g 2.47 .
6 Fe 8g 9 Fe 3d 2.47 .
6 Fe 8g 10 Fe 3d 4.05 .
6 Fe 8g 11 Fe 3d 2.47 .
6 Fe 8g 12 Fe 1a 4.05 .
6 Fe 8g 13 Fe 1b 4.05 .
6 Fe 8g 14 Ge 3c 2.86 .
6 Fe 8g 15 Ge 3c 2.86 .
6 Fe 8g 16 Ge 3c 4.96 .
7 Fe 8g 8 Fe 8g 2.46 .
7 Fe 8g 9 Fe 3d 2.46 .
7 Fe 8g 10 Fe 3d 2.86 .
7 Fe 8g 11 Fe 3d 2.46 .
7 Fe 8g 12 Fe 1a 2.86 .
7 Fe 8g 13 Fe 1b 4.96 .
7 Fe 8g 14 Ge 3c 4.05 .
7 Fe 8g 15 Ge 3c 4.05 .
7 Fe 8g 16 Ge 3c 4.05 .
8 Fe 8g 9 Fe 3d 4.92 .
8 Fe 8g 10 Fe 3d 2.47 .
8 Fe 8g 11 Fe 3d 2.84 .
8 Fe 8g 12 Fe 1a 2.47 .
8 Fe 8g 13 Fe 1b 2.50 .
8 Fe 8g 14 Ge 3c 2.49 .
8 Fe 8g 15 Ge 3c 2.49 .
8 Fe 8g 16 Ge 3c 2.49 .
9 Fe 3d 10 Fe 3d 2.47 .
9 Fe 3d 11 Fe 3d 4.02 .
9 Fe 3d 12 Fe 1a 2.47 .
9 Fe 3d 13 Fe 1b 2.50 .
9 Fe 3d 14 Ge 3c 2.49 .
9 Fe 3d 15 Ge 3c 2.49 .
9 Fe 3d 16 Ge 3c 2.49 .
10 Fe 3d 11 Fe 3d 2.47 .
10 Fe 3d 12 Fe 1a 4.05 .
10 Fe 3d 13 Fe 1b 4.05 .
10 Fe 3d 14 Ge 3c 4.96 .
10 Fe 3d 15 Ge 3c 2.86 .
10 Fe 3d 16 Ge 3c 2.86 .
11 Fe 3d 12 Fe 1a 2.47 .
11 Fe 3d 13 Fe 1b 2.50 .
11 Fe 3d 14 Ge 3c 2.49 .
11 Fe 3d 15 Ge 3c 2.49 .
11 Fe 3d 16 Ge 3c 2.49 .
12 Fe 1a 13 Fe 1b 4.05 .
12 Fe 1a 14 Ge 3c 2.86 .
12 Fe 1a 15 Ge 3c 4.96 .
12 Fe 1a 16 Ge 3c 2.86 .
13 Fe 1b 14 Ge 3c 2.86 .
13 Fe 1b 15 Ge 3c 2.86 .
13 Fe 1b 16 Ge 3c 2.86 .
14 Ge 3c 15 Ge 3c 4.05 .
14 Ge 3c 16 Ge 3c 4.05 .
15 Ge 3c 16 Ge 3c 4.05 .
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, 10, 10) 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-601833
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