Material:

Ga3Fe

ID:

MMD-1249

Explore database:

Compounds with the same formula: Ga3Fe (1 entry found)
Compounds with the same elements: Ga-Fe (11 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

136

Hermann-Mauguin

P4_2/mnm

Hall

-P 4n 2n

Point group

4/mmm

Structure data:

Normalized formula

Ga3Fe

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

MP

Lattice parameters:

a (Å)

6.2744

b (Å)

6.2744

c (Å)

6.4811

α (deg.)

90.000

β (deg.)

90.000

γ (deg.)

90.000

Volume (Å3)

255.146

Density (g/cm3)

6.899

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

-213.9 meV/atom

Formation energy above hull

0 meV, (stable)

Phase diagram:

Phase diagram

Related structures:

Compounds with the same formula: Ga3Fe

1 entry found

Compounds with the same elements: Ga-Fe

11 entries found

Magnetic properties:

DFT calculations (details)

Magnetic ordering

non-magnetic

Total magnetic moment

0.00 μB/cell

Averaged magnetic moment

0.00 μB/atom

Magnetic polarization, Js = μ0Ms

0.00 T (= 0.0 emu/cm3)
Data for the Curie temperature are not available for this entry.
Data for the magnetic anisotropy are not available for this entry.

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

index species w x y z m (μB) Esoc100 (meV) Esoc001 (meV)
1 Ga 8j 0.343772 0.656228 0.757751 0.00 . .
2 Ga 8j 0.156228 0.156228 0.742249 0.00 . .
3 Ga 8j 0.656228 0.343772 0.242249 0.00 . .
4 Ga 8j 0.656228 0.343772 0.757751 0.00 . .
5 Ga 8j 0.500000 0.000000 0.000000 0.00 . .
6 Ga 8j 0.843772 0.843772 0.257751 0.00 . .
7 Ga 8j 0.000000 0.500000 0.500000 0.00 . .
8 Ga 8j 0.156228 0.156228 0.257751 0.00 . .
9 Ga 4c 0.343772 0.656228 0.242249 0.00 . .
10 Ga 4c 0.843772 0.843772 0.742249 0.00 . .
11 Ga 4c 0.500000 0.000000 0.500000 0.00 . .
12 Ga 4c 0.000000 0.500000 0.000000 0.00 . .
13 Fe 4f 0.848468 0.151532 0.500000 -0.00 . .
14 Fe 4f 0.151532 0.848468 0.500000 -0.00 . .
15 Fe 4f 0.348468 0.348468 0.000000 -0.00 . .
16 Fe 4f 0.651532 0.651532 0.000000 -0.00 . .
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 Ga 8j 2 Ga 8j 3.35 .
1 Ga 8j 3 Ga 8j 4.19 .
1 Ga 8j 4 Ga 8j 2.77 .
1 Ga 8j 5 Ga 8j 2.84 .
1 Ga 8j 6 Ga 8j 4.66 .
1 Ga 8j 7 Ga 8j 2.90 .
1 Ga 8j 8 Ga 8j 4.66 .
1 Ga 8j 9 Ga 4c 3.14 .
1 Ga 8j 10 Ga 4c 3.35 .
1 Ga 8j 11 Ga 4c 2.90 .
1 Ga 8j 12 Ga 4c 2.84 .
1 Ga 8j 13 Fe 4f 4.70 .
1 Ga 8j 14 Fe 4f 2.39 .
1 Ga 8j 15 Fe 4f 2.49 .
1 Ga 8j 16 Fe 4f 2.49 .
2 Ga 8j 3 Ga 8j 4.66 .
2 Ga 8j 4 Ga 8j 3.35 .
2 Ga 8j 5 Ga 8j 2.90 .
2 Ga 8j 6 Ga 8j 4.19 .
2 Ga 8j 7 Ga 8j 2.84 .
2 Ga 8j 8 Ga 8j 3.14 .
2 Ga 8j 9 Ga 4c 4.66 .
2 Ga 8j 10 Ga 4c 2.77 .
2 Ga 8j 11 Ga 4c 2.84 .
2 Ga 8j 12 Ga 4c 2.90 .
2 Ga 8j 13 Fe 4f 2.49 .
2 Ga 8j 14 Fe 4f 2.49 .
2 Ga 8j 15 Fe 4f 2.39 .
2 Ga 8j 16 Fe 4f 4.70 .
3 Ga 8j 4 Ga 8j 3.14 .
3 Ga 8j 5 Ga 8j 2.84 .
3 Ga 8j 6 Ga 8j 3.35 .
3 Ga 8j 7 Ga 8j 2.90 .
3 Ga 8j 8 Ga 8j 3.35 .
3 Ga 8j 9 Ga 4c 2.77 .
3 Ga 8j 10 Ga 4c 4.66 .
3 Ga 8j 11 Ga 4c 2.90 .
3 Ga 8j 12 Ga 4c 2.84 .
3 Ga 8j 13 Fe 4f 2.39 .
3 Ga 8j 14 Fe 4f 4.70 .
3 Ga 8j 15 Fe 4f 2.49 .
3 Ga 8j 16 Fe 4f 2.49 .
4 Ga 8j 5 Ga 8j 2.84 .
4 Ga 8j 6 Ga 8j 4.66 .
4 Ga 8j 7 Ga 8j 2.90 .
4 Ga 8j 8 Ga 8j 4.66 .
4 Ga 8j 9 Ga 4c 4.19 .
4 Ga 8j 10 Ga 4c 3.35 .
4 Ga 8j 11 Ga 4c 2.90 .
4 Ga 8j 12 Ga 4c 2.84 .
4 Ga 8j 13 Fe 4f 2.39 .
4 Ga 8j 14 Fe 4f 4.70 .
4 Ga 8j 15 Fe 4f 2.49 .
4 Ga 8j 16 Fe 4f 2.49 .
5 Ga 8j 6 Ga 8j 2.90 .
5 Ga 8j 7 Ga 8j 5.49 .
5 Ga 8j 8 Ga 8j 2.90 .
5 Ga 8j 9 Ga 4c 2.84 .
5 Ga 8j 10 Ga 4c 2.90 .
5 Ga 8j 11 Ga 4c 3.24 .
5 Ga 8j 12 Ga 4c 4.44 .
5 Ga 8j 13 Fe 4f 4.02 .
5 Ga 8j 14 Fe 4f 4.02 .
5 Ga 8j 15 Fe 4f 2.38 .
5 Ga 8j 16 Fe 4f 2.38 .
6 Ga 8j 7 Ga 8j 2.84 .
6 Ga 8j 8 Ga 8j 2.77 .
6 Ga 8j 9 Ga 4c 3.35 .
6 Ga 8j 10 Ga 4c 3.14 .
6 Ga 8j 11 Ga 4c 2.84 .
6 Ga 8j 12 Ga 4c 2.90 .
6 Ga 8j 13 Fe 4f 2.49 .
6 Ga 8j 14 Fe 4f 2.49 .
6 Ga 8j 15 Fe 4f 4.70 .
6 Ga 8j 16 Fe 4f 2.39 .
7 Ga 8j 8 Ga 8j 2.84 .
7 Ga 8j 9 Ga 4c 2.90 .
7 Ga 8j 10 Ga 4c 2.84 .
7 Ga 8j 11 Ga 4c 4.44 .
7 Ga 8j 12 Ga 4c 3.24 .
7 Ga 8j 13 Fe 4f 2.38 .
7 Ga 8j 14 Fe 4f 2.38 .
7 Ga 8j 15 Fe 4f 4.02 .
7 Ga 8j 16 Fe 4f 4.02 .
8 Ga 8j 9 Ga 4c 3.35 .
8 Ga 8j 10 Ga 4c 4.19 .
8 Ga 8j 11 Ga 4c 2.84 .
8 Ga 8j 12 Ga 4c 2.90 .
8 Ga 8j 13 Fe 4f 2.49 .
8 Ga 8j 14 Fe 4f 2.49 .
8 Ga 8j 15 Fe 4f 2.39 .
8 Ga 8j 16 Fe 4f 4.70 .
9 Ga 4c 10 Ga 4c 4.66 .
9 Ga 4c 11 Ga 4c 2.90 .
9 Ga 4c 12 Ga 4c 2.84 .
9 Ga 4c 13 Fe 4f 4.70 .
9 Ga 4c 14 Fe 4f 2.39 .
9 Ga 4c 15 Fe 4f 2.49 .
9 Ga 4c 16 Fe 4f 2.49 .
10 Ga 4c 11 Ga 4c 2.84 .
10 Ga 4c 12 Ga 4c 2.90 .
10 Ga 4c 13 Fe 4f 2.49 .
10 Ga 4c 14 Fe 4f 2.49 .
10 Ga 4c 15 Fe 4f 4.70 .
10 Ga 4c 16 Fe 4f 2.39 .
11 Ga 4c 12 Ga 4c 5.49 .
11 Ga 4c 13 Fe 4f 2.38 .
11 Ga 4c 14 Fe 4f 2.38 .
11 Ga 4c 15 Fe 4f 4.02 .
11 Ga 4c 16 Fe 4f 4.02 .
12 Ga 4c 13 Fe 4f 4.02 .
12 Ga 4c 14 Fe 4f 4.02 .
12 Ga 4c 15 Fe 4f 2.38 .
12 Ga 4c 16 Fe 4f 2.38 .
13 Fe 4f 14 Fe 4f 2.69 .
13 Fe 4f 15 Fe 4f 4.68 .
13 Fe 4f 16 Fe 4f 4.68 .
14 Fe 4f 15 Fe 4f 4.68 .
14 Fe 4f 16 Fe 4f 4.68 .
15 Fe 4f 16 Fe 4f 2.69 .
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) = (None, None, None) 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-636368
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