Material:

MnGa2Ni9

ID:

MMD-2588

Explore database:

Compounds with the same formula: MnGa2Ni9 (1 entry 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

MnGa2Ni9

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)

3.5732

b (Å)

3.5732

c (Å)

10.6968

α (deg.)

90.000

β (deg.)

90.000

γ (deg.)

90.000

Volume (Å3)

136.576

Density (g/cm3)

8.786

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

-217.3 meV/atom

Formation energy above hull

0 meV, (stable)

Phase diagram:

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

Related structures:

Compounds with the same formula: MnGa2Ni9

1 entry 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

5.42 μB/cell

Averaged magnetic moment

0.45 μB/atom

Magnetic polarization, Js = μ0Ms

0.46 T (= 366.1 emu/cm3)
LMTO-GF calculations (details)

Curie temperature, TC

DFT calculations (details)

Magnetic anisotropy constant, Ka-c

0.10 MJ/m3 (= 0.08 meV/cell)

Magnetic easy axis

c

Magnetic hardness parameter, κ

0.77

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

index species w x y z m (μB) Esoc100 (meV) Esoc001 (meV)
1 Mn 1a 0.000000 0.000000 0.000000 2.95 . .
2 Ga 2g 0.000000 0.000000 0.333394 -0.02 . .
3 Ga 2g 0.000000 0.000000 0.666667 -0.02 . .
4 Ni 1c 0.500000 0.500000 0.000000 0.50 . .
5 Ni 2h 0.500000 0.500000 0.330731 0.18 . .
6 Ni 2h 0.500000 0.500000 0.669269 0.18 . .
7 Ni 4i 0.500000 0.000000 0.161682 0.38 . .
8 Ni 4i 0.500000 0.000000 0.500000 0.15 . .
9 Ni 4i 0.500000 0.000000 0.838318 0.38 . .
10 Ni 4i 0.000000 0.500000 0.161682 0.38 . .
11 Ni 2e 0.000000 0.500000 0.500000 0.15 . .
12 Ni 2e 0.000000 0.500000 0.838318 0.38 . .
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 1a 2 Ga 2g 3.57 .
1 Mn 1a 3 Ga 2g 3.57 .
1 Mn 1a 4 Ni 1c 2.53 .
1 Mn 1a 5 Ni 2h 4.35 .
1 Mn 1a 6 Ni 2h 4.35 .
1 Mn 1a 7 Ni 4i 2.49 .
1 Mn 1a 8 Ni 4i 5.64 .
1 Mn 1a 9 Ni 4i 2.49 .
1 Mn 1a 10 Ni 4i 2.49 .
1 Mn 1a 11 Ni 2e 5.64 .
1 Mn 1a 12 Ni 2e 2.49 .
2 Ga 2g 3 Ga 2g 3.56 .
2 Ga 2g 4 Ni 1c 4.37 .
2 Ga 2g 5 Ni 2h 2.53 .
2 Ga 2g 6 Ni 2h 4.39 .
2 Ga 2g 7 Ni 4i 2.56 .
2 Ga 2g 8 Ni 4i 2.52 .
2 Ga 2g 9 Ni 4i 5.59 .
2 Ga 2g 10 Ni 4i 2.56 .
2 Ga 2g 11 Ni 2e 2.52 .
2 Ga 2g 12 Ni 2e 5.59 .
3 Ga 2g 4 Ni 1c 4.37 .
3 Ga 2g 5 Ni 2h 4.39 .
3 Ga 2g 6 Ni 2h 2.53 .
3 Ga 2g 7 Ni 4i 5.59 .
3 Ga 2g 8 Ni 4i 2.52 .
3 Ga 2g 9 Ni 4i 2.56 .
3 Ga 2g 10 Ni 4i 5.59 .
3 Ga 2g 11 Ni 2e 2.52 .
3 Ga 2g 12 Ni 2e 2.56 .
4 Ni 1c 5 Ni 2h 3.54 .
4 Ni 1c 6 Ni 2h 3.54 .
4 Ni 1c 7 Ni 4i 2.49 .
4 Ni 1c 8 Ni 4i 5.64 .
4 Ni 1c 9 Ni 4i 2.49 .
4 Ni 1c 10 Ni 4i 2.49 .
4 Ni 1c 11 Ni 2e 5.64 .
4 Ni 1c 12 Ni 2e 2.49 .
5 Ni 2h 6 Ni 2h 3.62 .
5 Ni 2h 7 Ni 4i 2.54 .
5 Ni 2h 8 Ni 4i 2.54 .
5 Ni 2h 9 Ni 4i 5.56 .
5 Ni 2h 10 Ni 4i 2.54 .
5 Ni 2h 11 Ni 2e 2.54 .
5 Ni 2h 12 Ni 2e 5.56 .
6 Ni 2h 7 Ni 4i 5.56 .
6 Ni 2h 8 Ni 4i 2.54 .
6 Ni 2h 9 Ni 4i 2.54 .
6 Ni 2h 10 Ni 4i 5.56 .
6 Ni 2h 11 Ni 2e 2.54 .
6 Ni 2h 12 Ni 2e 2.54 .
7 Ni 4i 8 Ni 4i 3.62 .
7 Ni 4i 9 Ni 4i 3.46 .
7 Ni 4i 10 Ni 4i 2.53 .
7 Ni 4i 11 Ni 2e 4.41 .
7 Ni 4i 12 Ni 2e 4.28 .
8 Ni 4i 9 Ni 4i 3.62 .
8 Ni 4i 10 Ni 4i 4.41 .
8 Ni 4i 11 Ni 2e 2.53 .
8 Ni 4i 12 Ni 2e 4.41 .
9 Ni 4i 10 Ni 4i 4.28 .
9 Ni 4i 11 Ni 2e 4.41 .
9 Ni 4i 12 Ni 2e 2.53 .
10 Ni 4i 11 Ni 2e 3.62 .
10 Ni 4i 12 Ni 2e 3.46 .
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.)
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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) = (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-1222110
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