Material:

NiGeMo

ID:

MMD-3268

Explore database:

Compounds with the same formula: NiGeMo (2 entries found)
Compounds with the same elements: Ni-Ge-Mo (2 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

orthorhombic

Space group number

38

Hermann-Mauguin

Amm2

Hall

A 2 -2

Point group

mm2

Structure data:

Normalized formula

NiGeMo

The number of formula units per unit cell

8

The total number of atoms per unit cell

24

The number of inequivalent sites per unit cell

7

Structure search

MP

Lattice parameters:

a (Å)

7.5087

b (Å)

5.0428

c (Å)

8.5562

α (deg.)

90.000

β (deg.)

90.000

γ (deg.)

90.000

Volume (Å3)

323.982

Density (g/cm3)

9.319

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

31.0 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: NiGeMo

2 entries found

Compounds with the same elements: Ni-Ge-Mo

2 entries found

Binary compounds in Ni-Ge system

12 entries found

Binary compounds in Ni-Mo system

3 entries found

Binary compounds in Ge-Mo system

No entries found

Magnetic properties:

DFT calculations (details)

Magnetic ordering

Ferromagnetic

Total magnetic moment

0.71 μB/cell

Averaged magnetic moment

0.03 μB/atom

Magnetic polarization, Js = μ0Ms

0.03 T (= 23.9 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 Ni 4c 0.500000 0.498978 0.242635 0.01 . .
2 Ni 4c 0.500000 0.498978 0.757365 0.01 . .
3 Ni 4c 0.740441 0.089490 0.500000 0.15 . .
4 Ni 4c 0.259559 0.089490 0.500000 0.15 . .
5 Ni 4e 0.000000 0.998978 0.242635 0.01 . .
6 Ni 4e 0.000000 0.998978 0.757365 0.01 . .
7 Ni 4e 0.240441 0.589490 0.500000 0.15 . .
8 Ni 4e 0.759559 0.589490 0.500000 0.15 . .
9 Ge 2b 0.500000 0.334096 0.500000 0.00 . .
10 Ge 2b 0.254473 0.913755 0.000000 0.00 . .
11 Ge 4d 0.745527 0.913755 0.000000 0.00 . .
12 Ge 4d 0.500000 0.669945 0.000000 0.00 . .
13 Ge 4d 0.000000 0.834096 0.500000 0.00 . .
14 Ge 4d 0.754473 0.413755 0.000000 0.00 . .
15 Ge 2a 0.245527 0.413755 0.000000 0.00 . .
16 Ge 2a 0.000000 0.169945 0.000000 0.00 . .
17 Mo 4c 0.500000 0.831398 0.324966 0.02 . .
18 Mo 4c 0.500000 0.164338 0.185508 0.00 . .
19 Mo 4c 0.500000 0.164338 0.814492 0.00 . .
20 Mo 4c 0.500000 0.831398 0.675034 0.02 . .
21 Mo 4c 0.000000 0.331398 0.324966 0.02 . .
22 Mo 4c 0.000000 0.664338 0.185508 0.00 . .
23 Mo 4c 0.000000 0.664338 0.814492 0.00 . .
24 Mo 4c 0.000000 0.331398 0.675034 0.02 . .
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 Ni 4c 2 Ni 4c 4.15 .
1 Ni 4c 3 Ni 4c 3.52 .
1 Ni 4c 4 Ni 4c 3.52 .
1 Ni 4c 5 Ni 4e 4.52 .
1 Ni 4c 6 Ni 4e 6.14 .
1 Ni 4c 7 Ni 4e 2.98 .
1 Ni 4c 8 Ni 4e 2.98 .
1 Ni 4c 9 Ge 2b 2.35 .
1 Ni 4c 10 Ge 2b 3.48 .
1 Ni 4c 11 Ge 4d 3.48 .
1 Ni 4c 12 Ge 4d 2.25 .
1 Ni 4c 13 Ge 4d 4.67 .
1 Ni 4c 14 Ge 4d 2.85 .
1 Ni 4c 15 Ge 2a 2.85 .
1 Ni 4c 16 Ge 2a 4.60 .
1 Ni 4c 17 Mo 4c 1.82 .
1 Ni 4c 18 Mo 4c 1.76 .
1 Ni 4c 19 Mo 4c 4.03 .
1 Ni 4c 20 Mo 4c 4.06 .
1 Ni 4c 21 Mo 4c 3.91 .
1 Ni 4c 22 Mo 4c 3.88 .
1 Ni 4c 23 Mo 4c 5.31 .
1 Ni 4c 24 Mo 4c 5.34 .
2 Ni 4c 3 Ni 4c 3.52 .
2 Ni 4c 4 Ni 4c 3.52 .
2 Ni 4c 5 Ni 4e 6.14 .
2 Ni 4c 6 Ni 4e 4.52 .
2 Ni 4c 7 Ni 4e 2.98 .
2 Ni 4c 8 Ni 4e 2.98 .
2 Ni 4c 9 Ge 2b 2.35 .
2 Ni 4c 10 Ge 2b 3.48 .
2 Ni 4c 11 Ge 4d 3.48 .
2 Ni 4c 12 Ge 4d 2.25 .
2 Ni 4c 13 Ge 4d 4.67 .
2 Ni 4c 14 Ge 4d 2.85 .
2 Ni 4c 15 Ge 2a 2.85 .
2 Ni 4c 16 Ge 2a 4.60 .
2 Ni 4c 17 Mo 4c 4.06 .
2 Ni 4c 18 Mo 4c 4.03 .
2 Ni 4c 19 Mo 4c 1.76 .
2 Ni 4c 20 Mo 4c 1.82 .
2 Ni 4c 21 Mo 4c 5.34 .
2 Ni 4c 22 Mo 4c 5.31 .
2 Ni 4c 23 Mo 4c 3.88 .
2 Ni 4c 24 Mo 4c 3.91 .
3 Ni 4c 4 Ni 4c 3.61 .
3 Ni 4c 5 Ni 4e 2.98 .
3 Ni 4c 6 Ni 4e 2.98 .
3 Ni 4c 7 Ni 4e 4.52 .
3 Ni 4c 8 Ni 4e 2.53 .
3 Ni 4c 9 Ge 2b 2.19 .
3 Ni 4c 10 Ge 2b 5.69 .
3 Ni 4c 11 Ge 4d 4.37 .
3 Ni 4c 12 Ge 4d 5.10 .
3 Ni 4c 13 Ge 4d 2.34 .
3 Ni 4c 14 Ge 4d 4.58 .
3 Ni 4c 15 Ge 2a 5.90 .
3 Ni 4c 16 Ge 2a 4.72 .
3 Ni 4c 17 Mo 4c 2.68 .
3 Ni 4c 18 Mo 4c 3.26 .
3 Ni 4c 19 Mo 4c 3.26 .
3 Ni 4c 20 Mo 4c 2.68 .
3 Ni 4c 21 Mo 4c 2.74 .
3 Ni 4c 22 Mo 4c 3.95 .
3 Ni 4c 23 Mo 4c 3.95 .
3 Ni 4c 24 Mo 4c 2.74 .
4 Ni 4c 5 Ni 4e 2.98 .
4 Ni 4c 6 Ni 4e 2.98 .
4 Ni 4c 7 Ni 4e 2.53 .
4 Ni 4c 8 Ni 4e 4.52 .
4 Ni 4c 9 Ge 2b 2.19 .
4 Ni 4c 10 Ge 2b 4.37 .
4 Ni 4c 11 Ge 4d 5.69 .
4 Ni 4c 12 Ge 4d 5.10 .
4 Ni 4c 13 Ge 4d 2.34 .
4 Ni 4c 14 Ge 4d 5.90 .
4 Ni 4c 15 Ge 2a 4.58 .
4 Ni 4c 16 Ge 2a 4.72 .
4 Ni 4c 17 Mo 4c 2.68 .
4 Ni 4c 18 Mo 4c 3.26 .
4 Ni 4c 19 Mo 4c 3.26 .
4 Ni 4c 20 Mo 4c 2.68 .
4 Ni 4c 21 Mo 4c 2.74 .
4 Ni 4c 22 Mo 4c 3.95 .
4 Ni 4c 23 Mo 4c 3.95 .
4 Ni 4c 24 Mo 4c 2.74 .
5 Ni 4e 6 Ni 4e 4.15 .
5 Ni 4e 7 Ni 4e 3.52 .
5 Ni 4e 8 Ni 4e 3.52 .
5 Ni 4e 9 Ge 2b 4.67 .
5 Ni 4e 10 Ge 2b 2.85 .
5 Ni 4e 11 Ge 4d 2.85 .
5 Ni 4e 12 Ge 4d 4.60 .
5 Ni 4e 13 Ge 4d 2.35 .
5 Ni 4e 14 Ge 4d 3.48 .
5 Ni 4e 15 Ge 2a 3.48 .
5 Ni 4e 16 Ge 2a 2.25 .
5 Ni 4e 17 Mo 4c 3.91 .
5 Ni 4e 18 Mo 4c 3.88 .
5 Ni 4e 19 Mo 4c 5.31 .
5 Ni 4e 20 Mo 4c 5.34 .
5 Ni 4e 21 Mo 4c 1.82 .
5 Ni 4e 22 Mo 4c 1.76 .
5 Ni 4e 23 Mo 4c 4.03 .
5 Ni 4e 24 Mo 4c 4.06 .
6 Ni 4e 7 Ni 4e 3.52 .
6 Ni 4e 8 Ni 4e 3.52 .
6 Ni 4e 9 Ge 2b 4.67 .
6 Ni 4e 10 Ge 2b 2.85 .
6 Ni 4e 11 Ge 4d 2.85 .
6 Ni 4e 12 Ge 4d 4.60 .
6 Ni 4e 13 Ge 4d 2.35 .
6 Ni 4e 14 Ge 4d 3.48 .
6 Ni 4e 15 Ge 2a 3.48 .
6 Ni 4e 16 Ge 2a 2.25 .
6 Ni 4e 17 Mo 4c 5.34 .
6 Ni 4e 18 Mo 4c 5.31 .
6 Ni 4e 19 Mo 4c 3.88 .
6 Ni 4e 20 Mo 4c 3.91 .
6 Ni 4e 21 Mo 4c 4.06 .
6 Ni 4e 22 Mo 4c 4.03 .
6 Ni 4e 23 Mo 4c 1.76 .
6 Ni 4e 24 Mo 4c 1.82 .
7 Ni 4e 8 Ni 4e 3.61 .
7 Ni 4e 9 Ge 2b 2.34 .
7 Ni 4e 10 Ge 2b 4.58 .
7 Ni 4e 11 Ge 4d 5.90 .
7 Ni 4e 12 Ge 4d 4.72 .
7 Ni 4e 13 Ge 4d 2.19 .
7 Ni 4e 14 Ge 4d 5.69 .
7 Ni 4e 15 Ge 2a 4.37 .
7 Ni 4e 16 Ge 2a 5.10 .
7 Ni 4e 17 Mo 4c 2.74 .
7 Ni 4e 18 Mo 4c 3.95 .
7 Ni 4e 19 Mo 4c 3.95 .
7 Ni 4e 20 Mo 4c 2.74 .
7 Ni 4e 21 Mo 4c 2.68 .
7 Ni 4e 22 Mo 4c 3.26 .
7 Ni 4e 23 Mo 4c 3.26 .
7 Ni 4e 24 Mo 4c 2.68 .
8 Ni 4e 9 Ge 2b 2.34 .
8 Ni 4e 10 Ge 2b 5.90 .
8 Ni 4e 11 Ge 4d 4.58 .
8 Ni 4e 12 Ge 4d 4.72 .
8 Ni 4e 13 Ge 4d 2.19 .
8 Ni 4e 14 Ge 4d 4.37 .
8 Ni 4e 15 Ge 2a 5.69 .
8 Ni 4e 16 Ge 2a 5.10 .
8 Ni 4e 17 Mo 4c 2.74 .
8 Ni 4e 18 Mo 4c 3.95 .
8 Ni 4e 19 Mo 4c 3.95 .
8 Ni 4e 20 Mo 4c 2.74 .
8 Ni 4e 21 Mo 4c 2.68 .
8 Ni 4e 22 Mo 4c 3.26 .
8 Ni 4e 23 Mo 4c 3.26 .
8 Ni 4e 24 Mo 4c 2.68 .
9 Ge 2b 10 Ge 2b 5.12 .
9 Ge 2b 11 Ge 4d 5.12 .
9 Ge 2b 12 Ge 4d 4.60 .
9 Ge 2b 13 Ge 4d 4.52 .
9 Ge 2b 14 Ge 4d 4.70 .
9 Ge 2b 15 Ge 2a 4.70 .
9 Ge 2b 16 Ge 2a 5.75 .
9 Ge 2b 17 Mo 4c 2.92 .
9 Ge 2b 18 Mo 4c 2.82 .
9 Ge 2b 19 Mo 4c 2.82 .
9 Ge 2b 20 Mo 4c 2.92 .
9 Ge 2b 21 Mo 4c 4.04 .
9 Ge 2b 22 Mo 4c 4.91 .
9 Ge 2b 23 Mo 4c 4.91 .
9 Ge 2b 24 Mo 4c 4.04 .
10 Ge 2b 11 Ge 4d 3.69 .
10 Ge 2b 12 Ge 4d 2.22 .
10 Ge 2b 13 Ge 4d 4.70 .
10 Ge 2b 14 Ge 4d 4.52 .
10 Ge 2b 15 Ge 2a 2.52 .
10 Ge 2b 16 Ge 2a 2.31 .
10 Ge 2b 17 Mo 4c 3.36 .
10 Ge 2b 18 Mo 4c 2.74 .
10 Ge 2b 19 Mo 4c 2.74 .
10 Ge 2b 20 Mo 4c 3.36 .
10 Ge 2b 21 Mo 4c 3.98 .
10 Ge 2b 22 Mo 4c 2.78 .
10 Ge 2b 23 Mo 4c 2.78 .
10 Ge 2b 24 Mo 4c 3.98 .
11 Ge 4d 12 Ge 4d 2.22 .
11 Ge 4d 13 Ge 4d 4.70 .
11 Ge 4d 14 Ge 4d 2.52 .
11 Ge 4d 15 Ge 2a 4.52 .
11 Ge 4d 16 Ge 2a 2.31 .
11 Ge 4d 17 Mo 4c 3.36 .
11 Ge 4d 18 Mo 4c 2.74 .
11 Ge 4d 19 Mo 4c 2.74 .
11 Ge 4d 20 Mo 4c 3.36 .
11 Ge 4d 21 Mo 4c 3.98 .
11 Ge 4d 22 Mo 4c 2.78 .
11 Ge 4d 23 Mo 4c 2.78 .
11 Ge 4d 24 Mo 4c 3.98 .
12 Ge 4d 13 Ge 4d 5.75 .
12 Ge 4d 14 Ge 4d 2.31 .
12 Ge 4d 15 Ge 2a 2.31 .
12 Ge 4d 16 Ge 2a 4.52 .
12 Ge 4d 17 Mo 4c 2.90 .
12 Ge 4d 18 Mo 4c 2.96 .
12 Ge 4d 19 Mo 4c 2.96 .
12 Ge 4d 20 Mo 4c 2.90 .
12 Ge 4d 21 Mo 4c 4.97 .
12 Ge 4d 22 Mo 4c 4.08 .
12 Ge 4d 23 Mo 4c 4.08 .
12 Ge 4d 24 Mo 4c 4.97 .
13 Ge 4d 14 Ge 4d 5.12 .
13 Ge 4d 15 Ge 2a 5.12 .
13 Ge 4d 16 Ge 2a 4.60 .
13 Ge 4d 17 Mo 4c 4.04 .
13 Ge 4d 18 Mo 4c 4.91 .
13 Ge 4d 19 Mo 4c 4.91 .
13 Ge 4d 20 Mo 4c 4.04 .
13 Ge 4d 21 Mo 4c 2.92 .
13 Ge 4d 22 Mo 4c 2.82 .
13 Ge 4d 23 Mo 4c 2.82 .
13 Ge 4d 24 Mo 4c 2.92 .
14 Ge 4d 15 Ge 2a 3.69 .
14 Ge 4d 16 Ge 2a 2.22 .
14 Ge 4d 17 Mo 4c 3.98 .
14 Ge 4d 18 Mo 4c 2.78 .
14 Ge 4d 19 Mo 4c 2.78 .
14 Ge 4d 20 Mo 4c 3.98 .
14 Ge 4d 21 Mo 4c 3.36 .
14 Ge 4d 22 Mo 4c 2.74 .
14 Ge 4d 23 Mo 4c 2.74 .
14 Ge 4d 24 Mo 4c 3.36 .
15 Ge 2a 16 Ge 2a 2.22 .
15 Ge 2a 17 Mo 4c 3.98 .
15 Ge 2a 18 Mo 4c 2.78 .
15 Ge 2a 19 Mo 4c 2.78 .
15 Ge 2a 20 Mo 4c 3.98 .
15 Ge 2a 21 Mo 4c 3.36 .
15 Ge 2a 22 Mo 4c 2.74 .
15 Ge 2a 23 Mo 4c 2.74 .
15 Ge 2a 24 Mo 4c 3.36 .
16 Ge 2a 17 Mo 4c 4.97 .
16 Ge 2a 18 Mo 4c 4.08 .
16 Ge 2a 19 Mo 4c 4.08 .
16 Ge 2a 20 Mo 4c 4.97 .
16 Ge 2a 21 Mo 4c 2.90 .
16 Ge 2a 22 Mo 4c 2.96 .
16 Ge 2a 23 Mo 4c 2.96 .
16 Ge 2a 24 Mo 4c 2.90 .
17 Mo 4c 18 Mo 4c 2.06 .
17 Mo 4c 19 Mo 4c 4.51 .
17 Mo 4c 20 Mo 4c 3.00 .
17 Mo 4c 21 Mo 4c 4.52 .
17 Mo 4c 22 Mo 4c 4.03 .
17 Mo 4c 23 Mo 4c 5.69 .
17 Mo 4c 24 Mo 4c 5.42 .
18 Mo 4c 19 Mo 4c 3.17 .
18 Mo 4c 20 Mo 4c 4.51 .
18 Mo 4c 21 Mo 4c 4.03 .
18 Mo 4c 22 Mo 4c 4.52 .
18 Mo 4c 23 Mo 4c 5.53 .
18 Mo 4c 24 Mo 4c 5.69 .
19 Mo 4c 20 Mo 4c 2.06 .
19 Mo 4c 21 Mo 4c 5.69 .
19 Mo 4c 22 Mo 4c 5.53 .
19 Mo 4c 23 Mo 4c 4.52 .
19 Mo 4c 24 Mo 4c 4.03 .
20 Mo 4c 21 Mo 4c 5.42 .
20 Mo 4c 22 Mo 4c 5.69 .
20 Mo 4c 23 Mo 4c 4.03 .
20 Mo 4c 24 Mo 4c 4.52 .
21 Mo 4c 22 Mo 4c 2.06 .
21 Mo 4c 23 Mo 4c 4.51 .
21 Mo 4c 24 Mo 4c 3.00 .
22 Mo 4c 23 Mo 4c 3.17 .
22 Mo 4c 24 Mo 4c 4.51 .
23 Mo 4c 24 Mo 4c 2.06 .
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-1220128
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