Material:

Nb(GaNi4)3

ID:

MMD-3282

Explore database:

Compounds with the same formula: Nb(GaNi4)3 (1 entry found)
Compounds with the same elements: Nb-Ga-Ni (3 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

Nb(GaNi4)3

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

8

Structure search

MP

Lattice parameters:

a (Å)

3.6131

b (Å)

3.6131

c (Å)

14.2298

α (deg.)

90.000

β (deg.)

90.000

γ (deg.)

90.000

Volume (Å3)

185.760

Density (g/cm3)

8.996

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

-300.8 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: Nb(GaNi4)3

1 entry found

Compounds with the same elements: Nb-Ga-Ni

3 entries found

Binary compounds in Nb-Ga system

No entries found

Binary compounds in Nb-Ni system

12 entries found

Binary compounds in Ga-Ni system

13 entries found

Magnetic properties:

DFT calculations (details)

Magnetic ordering

Ferromagnetic

Total magnetic moment

1.23 μB/cell

Averaged magnetic moment

0.08 μB/atom

Magnetic polarization, Js = μ0Ms

0.08 T (= 63.7 emu/cm3)
LMTO-GF calculations (details)

Curie temperature, TC

DFT calculations (details)

Magnetic easy axis

Magnetic hardness parameter, κ

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

index species w x y z m (μB) Esoc100 (meV) Esoc001 (meV)
1 Nb 1a 0.000000 0.000000 0.000000 -0.01 . .
2 Ga 2g 0.000000 0.000000 0.254575 -0.01 . .
3 Ga 2g 0.000000 0.000000 0.500000 -0.01 . .
4 Ga 1b 0.000000 0.000000 0.745425 -0.01 . .
5 Ni 1c 0.500000 0.500000 0.000000 0.01 . .
6 Ni 2h 0.500000 0.500000 0.251507 0.11 . .
7 Ni 2h 0.500000 0.500000 0.500000 0.26 . .
8 Ni 1d 0.500000 0.500000 0.748493 0.11 . .
9 Ni 4i 0.500000 0.000000 0.128115 0.03 . .
10 Ni 4i 0.500000 0.000000 0.374918 0.19 . .
11 Ni 4i 0.500000 0.000000 0.625082 0.19 . .
12 Ni 4i 0.500000 0.000000 0.871885 0.03 . .
13 Ni 4i 0.000000 0.500000 0.128115 0.03 . .
14 Ni 4i 0.000000 0.500000 0.374918 0.19 . .
15 Ni 4i 0.000000 0.500000 0.625082 0.19 . .
16 Ni 4i 0.000000 0.500000 0.871885 0.03 . .
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 Nb 1a 2 Ga 2g 3.62 .
1 Nb 1a 3 Ga 2g 7.11 .
1 Nb 1a 4 Ga 1b 3.62 .
1 Nb 1a 5 Ni 1c 2.55 .
1 Nb 1a 6 Ni 2h 4.40 .
1 Nb 1a 7 Ni 2h 7.56 .
1 Nb 1a 8 Ni 1d 4.40 .
1 Nb 1a 9 Ni 4i 2.57 .
1 Nb 1a 10 Ni 4i 5.63 .
1 Nb 1a 11 Ni 4i 5.63 .
1 Nb 1a 12 Ni 4i 2.57 .
1 Nb 1a 13 Ni 4i 2.57 .
1 Nb 1a 14 Ni 4i 5.63 .
1 Nb 1a 15 Ni 4i 5.63 .
1 Nb 1a 16 Ni 4i 2.57 .
2 Ga 2g 3 Ga 2g 3.49 .
2 Ga 2g 4 Ga 1b 6.98 .
2 Ga 2g 5 Ni 1c 4.43 .
2 Ga 2g 6 Ni 2h 2.56 .
2 Ga 2g 7 Ni 2h 4.33 .
2 Ga 2g 8 Ni 1d 7.48 .
2 Ga 2g 9 Ni 4i 2.55 .
2 Ga 2g 10 Ni 4i 2.49 .
2 Ga 2g 11 Ni 4i 5.57 .
2 Ga 2g 12 Ni 4i 5.74 .
2 Ga 2g 13 Ni 4i 2.55 .
2 Ga 2g 14 Ni 4i 2.49 .
2 Ga 2g 15 Ni 4i 5.57 .
2 Ga 2g 16 Ni 4i 5.74 .
3 Ga 2g 4 Ga 1b 3.49 .
3 Ga 2g 5 Ni 1c 7.56 .
3 Ga 2g 6 Ni 2h 4.36 .
3 Ga 2g 7 Ni 2h 2.55 .
3 Ga 2g 8 Ni 1d 4.36 .
3 Ga 2g 9 Ni 4i 5.59 .
3 Ga 2g 10 Ni 4i 2.54 .
3 Ga 2g 11 Ni 4i 2.54 .
3 Ga 2g 12 Ni 4i 5.59 .
3 Ga 2g 13 Ni 4i 5.59 .
3 Ga 2g 14 Ni 4i 2.54 .
3 Ga 2g 15 Ni 4i 2.54 .
3 Ga 2g 16 Ni 4i 5.59 .
4 Ga 1b 5 Ni 1c 4.43 .
4 Ga 1b 6 Ni 2h 7.48 .
4 Ga 1b 7 Ni 2h 4.33 .
4 Ga 1b 8 Ni 1d 2.56 .
4 Ga 1b 9 Ni 4i 5.74 .
4 Ga 1b 10 Ni 4i 5.57 .
4 Ga 1b 11 Ni 4i 2.49 .
4 Ga 1b 12 Ni 4i 2.55 .
4 Ga 1b 13 Ni 4i 5.74 .
4 Ga 1b 14 Ni 4i 5.57 .
4 Ga 1b 15 Ni 4i 2.49 .
4 Ga 1b 16 Ni 4i 2.55 .
5 Ni 1c 6 Ni 2h 3.58 .
5 Ni 1c 7 Ni 2h 7.11 .
5 Ni 1c 8 Ni 1d 3.58 .
5 Ni 1c 9 Ni 4i 2.57 .
5 Ni 1c 10 Ni 4i 5.63 .
5 Ni 1c 11 Ni 4i 5.63 .
5 Ni 1c 12 Ni 4i 2.57 .
5 Ni 1c 13 Ni 4i 2.57 .
5 Ni 1c 14 Ni 4i 5.63 .
5 Ni 1c 15 Ni 4i 5.63 .
5 Ni 1c 16 Ni 4i 2.57 .
6 Ni 2h 7 Ni 2h 3.54 .
6 Ni 2h 8 Ni 1d 7.07 .
6 Ni 2h 9 Ni 4i 2.52 .
6 Ni 2h 10 Ni 4i 2.52 .
6 Ni 2h 11 Ni 4i 5.61 .
6 Ni 2h 12 Ni 4i 5.70 .
6 Ni 2h 13 Ni 4i 2.52 .
6 Ni 2h 14 Ni 4i 2.52 .
6 Ni 2h 15 Ni 4i 5.61 .
6 Ni 2h 16 Ni 4i 5.70 .
7 Ni 2h 8 Ni 1d 3.54 .
7 Ni 2h 9 Ni 4i 5.59 .
7 Ni 2h 10 Ni 4i 2.54 .
7 Ni 2h 11 Ni 4i 2.54 .
7 Ni 2h 12 Ni 4i 5.59 .
7 Ni 2h 13 Ni 4i 5.59 .
7 Ni 2h 14 Ni 4i 2.54 .
7 Ni 2h 15 Ni 4i 2.54 .
7 Ni 2h 16 Ni 4i 5.59 .
8 Ni 1d 9 Ni 4i 5.70 .
8 Ni 1d 10 Ni 4i 5.61 .
8 Ni 1d 11 Ni 4i 2.52 .
8 Ni 1d 12 Ni 4i 2.52 .
8 Ni 1d 13 Ni 4i 5.70 .
8 Ni 1d 14 Ni 4i 5.61 .
8 Ni 1d 15 Ni 4i 2.52 .
8 Ni 1d 16 Ni 4i 2.52 .
9 Ni 4i 10 Ni 4i 3.51 .
9 Ni 4i 11 Ni 4i 7.07 .
9 Ni 4i 12 Ni 4i 3.65 .
9 Ni 4i 13 Ni 4i 2.55 .
9 Ni 4i 14 Ni 4i 4.34 .
9 Ni 4i 15 Ni 4i 7.52 .
9 Ni 4i 16 Ni 4i 4.45 .
10 Ni 4i 11 Ni 4i 3.56 .
10 Ni 4i 12 Ni 4i 7.07 .
10 Ni 4i 13 Ni 4i 4.34 .
10 Ni 4i 14 Ni 4i 2.55 .
10 Ni 4i 15 Ni 4i 4.38 .
10 Ni 4i 16 Ni 4i 7.52 .
11 Ni 4i 12 Ni 4i 3.51 .
11 Ni 4i 13 Ni 4i 7.52 .
11 Ni 4i 14 Ni 4i 4.38 .
11 Ni 4i 15 Ni 4i 2.55 .
11 Ni 4i 16 Ni 4i 4.34 .
12 Ni 4i 13 Ni 4i 4.45 .
12 Ni 4i 14 Ni 4i 7.52 .
12 Ni 4i 15 Ni 4i 4.34 .
12 Ni 4i 16 Ni 4i 2.55 .
13 Ni 4i 14 Ni 4i 3.51 .
13 Ni 4i 15 Ni 4i 7.07 .
13 Ni 4i 16 Ni 4i 3.65 .
14 Ni 4i 15 Ni 4i 3.56 .
14 Ni 4i 16 Ni 4i 7.07 .
15 Ni 4i 16 Ni 4i 3.51 .
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-1220743
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