Material:

Mn3Ga4Ni9

ID:

MMD-2490

Explore database:

Compounds with the same formula: Mn3Ga4Ni9 (2 entries found)
Compounds with the same elements: Mn-Ga-Ni (10 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

Mn3Ga4Ni9

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)

5.7697

b (Å)

5.7697

c (Å)

5.7697

α (deg.)

90.000

β (deg.)

90.000

γ (deg.)

90.000

Volume (Å3)

192.073

Density (g/cm3)

8.403

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

-257.4 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: Mn3Ga4Ni9

2 entries found

Compounds with the same elements: Mn-Ga-Ni

10 entries found

Binary compounds in Mn-Ga system

13 entries found

Binary compounds in Mn-Ni system

5 entries found

Binary compounds in Ga-Ni system

13 entries found

Magnetic properties:

DFT calculations (details)

Magnetic ordering

Ferromagnetic

Total magnetic moment

13.09 μB/cell

Averaged magnetic moment

0.82 μB/atom

Magnetic polarization, Js = μ0Ms

0.79 T (= 628.7 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

0.05

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

index species w x y z m (μB) Esoc100 (meV) Esoc001 (meV)
1 Mn 3d 0.500000 0.000000 0.000000 3.31 . .
2 Mn 3d 0.000000 0.000000 0.500000 3.31 . .
3 Mn 3d 0.000000 0.500000 0.000000 3.31 . .
4 Ga 1a 0.000000 0.000000 0.000000 -0.04 . .
5 Ga 3c 0.000000 0.500000 0.500000 -0.02 . .
6 Ga 3c 0.500000 0.000000 0.500000 -0.02 . .
7 Ga 3c 0.500000 0.500000 0.000000 -0.02 . .
8 Ni 8g 0.251538 0.251538 0.251538 0.35 . .
9 Ni 8g 0.251538 0.748462 0.748462 0.35 . .
10 Ni 8g 0.748462 0.251538 0.748462 0.35 . .
11 Ni 8g 0.748462 0.748462 0.251538 0.35 . .
12 Ni 8g 0.251538 0.251538 0.748462 0.35 . .
13 Ni 8g 0.251538 0.748462 0.251538 0.35 . .
14 Ni 8g 0.748462 0.251538 0.251538 0.35 . .
15 Ni 8g 0.748462 0.748462 0.748462 0.35 . .
16 Ni 1b 0.500000 0.500000 0.500000 0.25 . .
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 Mn 3d 2 Mn 3d 4.08 .
1 Mn 3d 3 Mn 3d 4.08 .
1 Mn 3d 4 Ga 1a 2.88 .
1 Mn 3d 5 Ga 3c 5.00 .
1 Mn 3d 6 Ga 3c 2.88 .
1 Mn 3d 7 Ga 3c 2.88 .
1 Mn 3d 8 Ni 8g 2.50 .
1 Mn 3d 9 Ni 8g 2.50 .
1 Mn 3d 10 Ni 8g 2.50 .
1 Mn 3d 11 Ni 8g 2.50 .
1 Mn 3d 12 Ni 8g 2.50 .
1 Mn 3d 13 Ni 8g 2.50 .
1 Mn 3d 14 Ni 8g 2.50 .
1 Mn 3d 15 Ni 8g 2.50 .
1 Mn 3d 16 Ni 1b 4.08 .
2 Mn 3d 3 Mn 3d 4.08 .
2 Mn 3d 4 Ga 1a 2.88 .
2 Mn 3d 5 Ga 3c 2.88 .
2 Mn 3d 6 Ga 3c 2.88 .
2 Mn 3d 7 Ga 3c 5.00 .
2 Mn 3d 8 Ni 8g 2.50 .
2 Mn 3d 9 Ni 8g 2.50 .
2 Mn 3d 10 Ni 8g 2.50 .
2 Mn 3d 11 Ni 8g 2.50 .
2 Mn 3d 12 Ni 8g 2.50 .
2 Mn 3d 13 Ni 8g 2.50 .
2 Mn 3d 14 Ni 8g 2.50 .
2 Mn 3d 15 Ni 8g 2.50 .
2 Mn 3d 16 Ni 1b 4.08 .
3 Mn 3d 4 Ga 1a 2.88 .
3 Mn 3d 5 Ga 3c 2.88 .
3 Mn 3d 6 Ga 3c 5.00 .
3 Mn 3d 7 Ga 3c 2.88 .
3 Mn 3d 8 Ni 8g 2.50 .
3 Mn 3d 9 Ni 8g 2.50 .
3 Mn 3d 10 Ni 8g 2.50 .
3 Mn 3d 11 Ni 8g 2.50 .
3 Mn 3d 12 Ni 8g 2.50 .
3 Mn 3d 13 Ni 8g 2.50 .
3 Mn 3d 14 Ni 8g 2.50 .
3 Mn 3d 15 Ni 8g 2.50 .
3 Mn 3d 16 Ni 1b 4.08 .
4 Ga 1a 5 Ga 3c 4.08 .
4 Ga 1a 6 Ga 3c 4.08 .
4 Ga 1a 7 Ga 3c 4.08 .
4 Ga 1a 8 Ni 8g 2.51 .
4 Ga 1a 9 Ni 8g 2.51 .
4 Ga 1a 10 Ni 8g 2.51 .
4 Ga 1a 11 Ni 8g 2.51 .
4 Ga 1a 12 Ni 8g 2.51 .
4 Ga 1a 13 Ni 8g 2.51 .
4 Ga 1a 14 Ni 8g 2.51 .
4 Ga 1a 15 Ni 8g 2.51 .
4 Ga 1a 16 Ni 1b 5.00 .
5 Ga 3c 6 Ga 3c 4.08 .
5 Ga 3c 7 Ga 3c 4.08 .
5 Ga 3c 8 Ni 8g 2.49 .
5 Ga 3c 9 Ni 8g 2.49 .
5 Ga 3c 10 Ni 8g 2.49 .
5 Ga 3c 11 Ni 8g 2.49 .
5 Ga 3c 12 Ni 8g 2.49 .
5 Ga 3c 13 Ni 8g 2.49 .
5 Ga 3c 14 Ni 8g 2.49 .
5 Ga 3c 15 Ni 8g 2.49 .
5 Ga 3c 16 Ni 1b 2.88 .
6 Ga 3c 7 Ga 3c 4.08 .
6 Ga 3c 8 Ni 8g 2.49 .
6 Ga 3c 9 Ni 8g 2.49 .
6 Ga 3c 10 Ni 8g 2.49 .
6 Ga 3c 11 Ni 8g 2.49 .
6 Ga 3c 12 Ni 8g 2.49 .
6 Ga 3c 13 Ni 8g 2.49 .
6 Ga 3c 14 Ni 8g 2.49 .
6 Ga 3c 15 Ni 8g 2.49 .
6 Ga 3c 16 Ni 1b 2.88 .
7 Ga 3c 8 Ni 8g 2.49 .
7 Ga 3c 9 Ni 8g 2.49 .
7 Ga 3c 10 Ni 8g 2.49 .
7 Ga 3c 11 Ni 8g 2.49 .
7 Ga 3c 12 Ni 8g 2.49 .
7 Ga 3c 13 Ni 8g 2.49 .
7 Ga 3c 14 Ni 8g 2.49 .
7 Ga 3c 15 Ni 8g 2.49 .
7 Ga 3c 16 Ni 1b 2.88 .
8 Ni 8g 9 Ni 8g 4.05 .
8 Ni 8g 10 Ni 8g 4.05 .
8 Ni 8g 11 Ni 8g 4.05 .
8 Ni 8g 12 Ni 8g 2.87 .
8 Ni 8g 13 Ni 8g 2.87 .
8 Ni 8g 14 Ni 8g 2.87 .
8 Ni 8g 15 Ni 8g 4.97 .
8 Ni 8g 16 Ni 1b 2.48 .
9 Ni 8g 10 Ni 8g 4.05 .
9 Ni 8g 11 Ni 8g 4.05 .
9 Ni 8g 12 Ni 8g 2.87 .
9 Ni 8g 13 Ni 8g 2.87 .
9 Ni 8g 14 Ni 8g 4.97 .
9 Ni 8g 15 Ni 8g 2.87 .
9 Ni 8g 16 Ni 1b 2.48 .
10 Ni 8g 11 Ni 8g 4.05 .
10 Ni 8g 12 Ni 8g 2.87 .
10 Ni 8g 13 Ni 8g 4.97 .
10 Ni 8g 14 Ni 8g 2.87 .
10 Ni 8g 15 Ni 8g 2.87 .
10 Ni 8g 16 Ni 1b 2.48 .
11 Ni 8g 12 Ni 8g 4.97 .
11 Ni 8g 13 Ni 8g 2.87 .
11 Ni 8g 14 Ni 8g 2.87 .
11 Ni 8g 15 Ni 8g 2.87 .
11 Ni 8g 16 Ni 1b 2.48 .
12 Ni 8g 13 Ni 8g 4.05 .
12 Ni 8g 14 Ni 8g 4.05 .
12 Ni 8g 15 Ni 8g 4.05 .
12 Ni 8g 16 Ni 1b 2.48 .
13 Ni 8g 14 Ni 8g 4.05 .
13 Ni 8g 15 Ni 8g 4.05 .
13 Ni 8g 16 Ni 1b 2.48 .
14 Ni 8g 15 Ni 8g 4.05 .
14 Ni 8g 16 Ni 1b 2.48 .
15 Ni 8g 16 Ni 1b 2.48 .
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-1189147
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