Material:

Mn3Ga4Ni9

ID:

MMD-2489

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

tetragonal

Space group number

123

Hermann-Mauguin

P4/mmm

Hall

-P 4 2

Point group

4/mmm

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

7

Structure search

MP

Lattice parameters:

a (Å)

5.2935

b (Å)

5.2935

c (Å)

6.7703

α (deg.)

90.000

β (deg.)

90.000

γ (deg.)

90.000

Volume (Å3)

189.708

Density (g/cm3)

8.508

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

-262.3 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

13.08 μB/cell

Averaged magnetic moment

0.82 μB/atom

Magnetic polarization, Js = μ0Ms

0.80 T (= 636.6 emu/cm3)
LMTO-GF calculations (details)

Curie temperature, TC

DFT calculations (details)

Magnetic anisotropy constant, Ka-c

-0.71 MJ/m3 (= -0.84 meV/cell)

Magnetic easy axis

ab plane

Magnetic hardness parameter, κ

1.18

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

index species w x y z m (μB) Esoc100 (meV) Esoc001 (meV)
1 Mn 2f 0.500000 0.000000 0.000000 3.24 . .
2 Mn 2f 0.000000 0.000000 0.500000 3.14 . .
3 Mn 1b 0.000000 0.500000 0.000000 3.24 . .
4 Ga 1a 0.000000 0.000000 0.000000 -0.04 . .
5 Ga 2e 0.000000 0.500000 0.500000 -0.02 . .
6 Ga 2e 0.500000 0.000000 0.500000 -0.02 . .
7 Ga 1c 0.500000 0.500000 0.000000 -0.05 . .
8 Ni 8r 0.247746 0.247746 0.250351 0.39 . .
9 Ni 8r 0.247746 0.752254 0.749649 0.39 . .
10 Ni 8r 0.752254 0.247746 0.749649 0.39 . .
11 Ni 8r 0.752254 0.752254 0.250351 0.39 . .
12 Ni 8r 0.247746 0.247746 0.749649 0.39 . .
13 Ni 8r 0.247746 0.752254 0.250351 0.39 . .
14 Ni 8r 0.752254 0.247746 0.250351 0.39 . .
15 Ni 8r 0.752254 0.752254 0.749649 0.39 . .
16 Ni 1d 0.500000 0.500000 0.500000 0.35 . .
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 2f 2 Mn 2f 4.30 .
1 Mn 2f 3 Mn 1b 3.74 .
1 Mn 2f 4 Ga 1a 2.65 .
1 Mn 2f 5 Ga 2e 5.05 .
1 Mn 2f 6 Ga 2e 3.39 .
1 Mn 2f 7 Ga 1c 2.65 .
1 Mn 2f 8 Ni 8r 2.53 .
1 Mn 2f 9 Ni 8r 2.53 .
1 Mn 2f 10 Ni 8r 2.53 .
1 Mn 2f 11 Ni 8r 2.53 .
1 Mn 2f 12 Ni 8r 2.53 .
1 Mn 2f 13 Ni 8r 2.53 .
1 Mn 2f 14 Ni 8r 2.53 .
1 Mn 2f 15 Ni 8r 2.53 .
1 Mn 2f 16 Ni 1d 4.30 .
2 Mn 2f 3 Mn 1b 4.30 .
2 Mn 2f 4 Ga 1a 3.39 .
2 Mn 2f 5 Ga 2e 2.65 .
2 Mn 2f 6 Ga 2e 2.65 .
2 Mn 2f 7 Ga 1c 5.05 .
2 Mn 2f 8 Ni 8r 2.51 .
2 Mn 2f 9 Ni 8r 2.51 .
2 Mn 2f 10 Ni 8r 2.51 .
2 Mn 2f 11 Ni 8r 2.51 .
2 Mn 2f 12 Ni 8r 2.51 .
2 Mn 2f 13 Ni 8r 2.51 .
2 Mn 2f 14 Ni 8r 2.51 .
2 Mn 2f 15 Ni 8r 2.51 .
2 Mn 2f 16 Ni 1d 3.74 .
3 Mn 1b 4 Ga 1a 2.65 .
3 Mn 1b 5 Ga 2e 3.39 .
3 Mn 1b 6 Ga 2e 5.05 .
3 Mn 1b 7 Ga 1c 2.65 .
3 Mn 1b 8 Ni 8r 2.53 .
3 Mn 1b 9 Ni 8r 2.53 .
3 Mn 1b 10 Ni 8r 2.53 .
3 Mn 1b 11 Ni 8r 2.53 .
3 Mn 1b 12 Ni 8r 2.53 .
3 Mn 1b 13 Ni 8r 2.53 .
3 Mn 1b 14 Ni 8r 2.53 .
3 Mn 1b 15 Ni 8r 2.53 .
3 Mn 1b 16 Ni 1d 4.30 .
4 Ga 1a 5 Ga 2e 4.30 .
4 Ga 1a 6 Ga 2e 4.30 .
4 Ga 1a 7 Ga 1c 3.74 .
4 Ga 1a 8 Ni 8r 2.51 .
4 Ga 1a 9 Ni 8r 2.51 .
4 Ga 1a 10 Ni 8r 2.51 .
4 Ga 1a 11 Ni 8r 2.51 .
4 Ga 1a 12 Ni 8r 2.51 .
4 Ga 1a 13 Ni 8r 2.51 .
4 Ga 1a 14 Ni 8r 2.51 .
4 Ga 1a 15 Ni 8r 2.51 .
4 Ga 1a 16 Ni 1d 5.05 .
5 Ga 2e 6 Ga 2e 3.74 .
5 Ga 2e 7 Ga 1c 4.30 .
5 Ga 2e 8 Ni 8r 2.52 .
5 Ga 2e 9 Ni 8r 2.52 .
5 Ga 2e 10 Ni 8r 2.52 .
5 Ga 2e 11 Ni 8r 2.52 .
5 Ga 2e 12 Ni 8r 2.52 .
5 Ga 2e 13 Ni 8r 2.52 .
5 Ga 2e 14 Ni 8r 2.52 .
5 Ga 2e 15 Ni 8r 2.52 .
5 Ga 2e 16 Ni 1d 2.65 .
6 Ga 2e 7 Ga 1c 4.30 .
6 Ga 2e 8 Ni 8r 2.52 .
6 Ga 2e 9 Ni 8r 2.52 .
6 Ga 2e 10 Ni 8r 2.52 .
6 Ga 2e 11 Ni 8r 2.52 .
6 Ga 2e 12 Ni 8r 2.52 .
6 Ga 2e 13 Ni 8r 2.52 .
6 Ga 2e 14 Ni 8r 2.52 .
6 Ga 2e 15 Ni 8r 2.52 .
6 Ga 2e 16 Ni 1d 2.65 .
7 Ga 1c 8 Ni 8r 2.54 .
7 Ga 1c 9 Ni 8r 2.54 .
7 Ga 1c 10 Ni 8r 2.54 .
7 Ga 1c 11 Ni 8r 2.54 .
7 Ga 1c 12 Ni 8r 2.54 .
7 Ga 1c 13 Ni 8r 2.54 .
7 Ga 1c 14 Ni 8r 2.54 .
7 Ga 1c 15 Ni 8r 2.54 .
7 Ga 1c 16 Ni 1d 3.39 .
8 Ni 8r 9 Ni 8r 4.28 .
8 Ni 8r 10 Ni 8r 4.28 .
8 Ni 8r 11 Ni 8r 3.71 .
8 Ni 8r 12 Ni 8r 3.38 .
8 Ni 8r 13 Ni 8r 2.62 .
8 Ni 8r 14 Ni 8r 2.62 .
8 Ni 8r 15 Ni 8r 5.02 .
8 Ni 8r 16 Ni 1d 2.53 .
9 Ni 8r 10 Ni 8r 3.71 .
9 Ni 8r 11 Ni 8r 4.28 .
9 Ni 8r 12 Ni 8r 2.62 .
9 Ni 8r 13 Ni 8r 3.38 .
9 Ni 8r 14 Ni 8r 5.02 .
9 Ni 8r 15 Ni 8r 2.62 .
9 Ni 8r 16 Ni 1d 2.53 .
10 Ni 8r 11 Ni 8r 4.28 .
10 Ni 8r 12 Ni 8r 2.62 .
10 Ni 8r 13 Ni 8r 5.02 .
10 Ni 8r 14 Ni 8r 3.38 .
10 Ni 8r 15 Ni 8r 2.62 .
10 Ni 8r 16 Ni 1d 2.53 .
11 Ni 8r 12 Ni 8r 5.02 .
11 Ni 8r 13 Ni 8r 2.62 .
11 Ni 8r 14 Ni 8r 2.62 .
11 Ni 8r 15 Ni 8r 3.38 .
11 Ni 8r 16 Ni 1d 2.53 .
12 Ni 8r 13 Ni 8r 4.28 .
12 Ni 8r 14 Ni 8r 4.28 .
12 Ni 8r 15 Ni 8r 3.71 .
12 Ni 8r 16 Ni 1d 2.53 .
13 Ni 8r 14 Ni 8r 3.71 .
13 Ni 8r 15 Ni 8r 4.28 .
13 Ni 8r 16 Ni 1d 2.53 .
14 Ni 8r 15 Ni 8r 4.28 .
14 Ni 8r 16 Ni 1d 2.53 .
15 Ni 8r 16 Ni 1d 2.53 .
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) = (12, 12, 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-1188501
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