Material:

Ga2FeNi9

ID:

MMD-2631

Explore database:

Compounds with the same formula: Ga2FeNi9 (1 entry found)
Compounds with the same elements: Ga-Fe-Ni (4 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

123

Hermann-Mauguin

P4/mmm

Hall

-P 4 2

Point group

4/mmm

Structure data:

Normalized formula

Ga2FeNi9

The number of formula units per unit cell

1

The total number of atoms per unit cell

12

The number of inequivalent sites per unit cell

6

Structure search

MP

Lattice parameters:

a (Å)

3.5490

b (Å)

3.5490

c (Å)

10.6169

α (deg.)

90.000

β (deg.)

90.000

γ (deg.)

90.000

Volume (Å3)

133.720

Density (g/cm3)

8.985

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

-208.4 meV/atom

Formation energy above hull

Phase diagram:

Phase diagram
The convex hull is temporarily not available while we perform maintenance.

Related structures:

Compounds with the same formula: Ga2FeNi9

1 entry found

Compounds with the same elements: Ga-Fe-Ni

4 entries found

Binary compounds in Ga-Fe system

11 entries found

Binary compounds in Ga-Ni system

13 entries found

Binary compounds in Fe-Ni system

17 entries found

Magnetic properties:

DFT calculations (details)

Magnetic ordering

Ferromagnetic

Total magnetic moment

6.11 μB/cell

Averaged magnetic moment

0.51 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

-0.00 MJ/m3 (= -0.00 meV/cell)

Magnetic easy axis

ab plane

Magnetic hardness parameter, κ

0.10

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

index species w x y z m (μB) Esoc100 (meV) Esoc001 (meV)
1 Ga 2g 0.000000 0.000000 0.332850 -0.02 . .
2 Ga 2g 0.000000 0.000000 0.667150 -0.02 . .
3 Fe 1a 0.000000 0.000000 0.000000 2.79 . .
4 Ni 1c 0.500000 0.500000 0.000000 0.61 . .
5 Ni 2h 0.500000 0.500000 0.330247 0.27 . .
6 Ni 2h 0.500000 0.500000 0.669753 0.27 . .
7 Ni 4i 0.500000 0.000000 0.159218 0.53 . .
8 Ni 4i 0.500000 0.000000 0.500000 0.21 . .
9 Ni 4i 0.500000 0.000000 0.840782 0.53 . .
10 Ni 4i 0.000000 0.500000 0.159218 0.53 . .
11 Ni 2e 0.000000 0.500000 0.500000 0.21 . .
12 Ni 2e 0.000000 0.500000 0.840782 0.53 . .
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 2g 2 Ga 2g 3.55 .
1 Ga 2g 3 Fe 1a 3.53 .
1 Ga 2g 4 Ni 1c 4.33 .
1 Ga 2g 5 Ni 2h 2.51 .
1 Ga 2g 6 Ni 2h 4.37 .
1 Ga 2g 7 Ni 4i 2.56 .
1 Ga 2g 8 Ni 4i 2.51 .
1 Ga 2g 9 Ni 4i 5.52 .
1 Ga 2g 10 Ni 4i 2.56 .
1 Ga 2g 11 Ni 2e 2.51 .
1 Ga 2g 12 Ni 2e 5.52 .
2 Ga 2g 3 Fe 1a 3.53 .
2 Ga 2g 4 Ni 1c 4.33 .
2 Ga 2g 5 Ni 2h 4.37 .
2 Ga 2g 6 Ni 2h 2.51 .
2 Ga 2g 7 Ni 4i 5.52 .
2 Ga 2g 8 Ni 4i 2.51 .
2 Ga 2g 9 Ni 4i 2.56 .
2 Ga 2g 10 Ni 4i 5.52 .
2 Ga 2g 11 Ni 2e 2.51 .
2 Ga 2g 12 Ni 2e 2.56 .
3 Fe 1a 4 Ni 1c 2.51 .
3 Fe 1a 5 Ni 2h 4.31 .
3 Fe 1a 6 Ni 2h 4.31 .
3 Fe 1a 7 Ni 4i 2.45 .
3 Fe 1a 8 Ni 4i 5.60 .
3 Fe 1a 9 Ni 4i 2.45 .
3 Fe 1a 10 Ni 4i 2.45 .
3 Fe 1a 11 Ni 2e 5.60 .
3 Fe 1a 12 Ni 2e 2.45 .
4 Ni 1c 5 Ni 2h 3.51 .
4 Ni 1c 6 Ni 2h 3.51 .
4 Ni 1c 7 Ni 4i 2.45 .
4 Ni 1c 8 Ni 4i 5.60 .
4 Ni 1c 9 Ni 4i 2.45 .
4 Ni 1c 10 Ni 4i 2.45 .
4 Ni 1c 11 Ni 2e 5.60 .
4 Ni 1c 12 Ni 2e 2.45 .
5 Ni 2h 6 Ni 2h 3.60 .
5 Ni 2h 7 Ni 4i 2.54 .
5 Ni 2h 8 Ni 4i 2.53 .
5 Ni 2h 9 Ni 4i 5.49 .
5 Ni 2h 10 Ni 4i 2.54 .
5 Ni 2h 11 Ni 2e 2.53 .
5 Ni 2h 12 Ni 2e 5.49 .
6 Ni 2h 7 Ni 4i 5.49 .
6 Ni 2h 8 Ni 4i 2.53 .
6 Ni 2h 9 Ni 4i 2.54 .
6 Ni 2h 10 Ni 4i 5.49 .
6 Ni 2h 11 Ni 2e 2.53 .
6 Ni 2h 12 Ni 2e 2.54 .
7 Ni 4i 8 Ni 4i 3.62 .
7 Ni 4i 9 Ni 4i 3.38 .
7 Ni 4i 10 Ni 4i 2.51 .
7 Ni 4i 11 Ni 2e 4.40 .
7 Ni 4i 12 Ni 2e 4.21 .
8 Ni 4i 9 Ni 4i 3.62 .
8 Ni 4i 10 Ni 4i 4.40 .
8 Ni 4i 11 Ni 2e 2.51 .
8 Ni 4i 12 Ni 2e 4.40 .
9 Ni 4i 10 Ni 4i 4.21 .
9 Ni 4i 11 Ni 2e 4.40 .
9 Ni 4i 12 Ni 2e 2.51 .
10 Ni 4i 11 Ni 2e 3.62 .
10 Ni 4i 12 Ni 2e 3.38 .
11 Ni 2e 12 Ni 2e 3.62 .
Jij: magnetic exchange parameter between site i and j (Individual Jij values are temporarily not available while we perform maintenance.)
Export data (under construction)
  • csv
  • json
  • yaml
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) = (18, 18, 6) 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-1225169
You can download and use the data of this database for your scientific work, provided that you express proper acknowledgements: