Material:

NiGeMo

ID:

MMD-3270

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)

7.8510

b (Å)

5.0690

c (Å)

8.2251

α (deg.)

90.000

β (deg.)

90.000

γ (deg.)

90.000

Volume (Å3)

327.330

Density (g/cm3)

9.224

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

-17.9 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

0.01 μB/cell

Averaged magnetic moment

0.00 μB/atom

Magnetic polarization, Js = μ0Ms

0.00 T (= 0.0 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 2a 0.000000 0.146361 0.000000 -0.00 . .
2 Ni 2a 0.769483 0.591165 0.500000 0.00 . .
3 Ni 4e 0.230517 0.591165 0.500000 0.00 . .
4 Ni 4e 0.000000 0.833113 0.500000 0.00 . .
5 Ni 4e 0.500000 0.646361 0.000000 -0.00 . .
6 Ni 4e 0.269483 0.091165 0.500000 0.00 . .
7 Ni 2b 0.730517 0.091165 0.500000 0.00 . .
8 Ni 2b 0.500000 0.333113 0.500000 0.00 . .
9 Ge 4c 0.000000 0.017397 0.275484 -0.00 . .
10 Ge 4c 0.000000 0.017397 0.724516 -0.00 . .
11 Ge 4c 0.242686 0.397944 0.000000 -0.00 . .
12 Ge 4c 0.757314 0.397944 0.000000 -0.00 . .
13 Ge 4d 0.500000 0.517397 0.275484 -0.00 . .
14 Ge 4d 0.500000 0.517397 0.724516 -0.00 . .
15 Ge 4d 0.742686 0.897944 0.000000 -0.00 . .
16 Ge 4d 0.257314 0.897944 0.000000 -0.00 . .
17 Mo 4c 0.000000 0.660922 0.191970 0.00 . .
18 Mo 4c 0.000000 0.343022 0.319614 0.00 . .
19 Mo 4c 0.000000 0.343022 0.680386 0.00 . .
20 Mo 4c 0.000000 0.660922 0.808030 0.00 . .
21 Mo 4c 0.500000 0.160922 0.191970 0.00 . .
22 Mo 4c 0.500000 0.843022 0.319614 0.00 . .
23 Mo 4c 0.500000 0.843022 0.680386 0.00 . .
24 Mo 4c 0.500000 0.160922 0.808030 0.00 . .
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 2a 2 Ni 2a 5.03 .
1 Ni 2a 3 Ni 4e 5.03 .
1 Ni 2a 4 Ni 4e 4.41 .
1 Ni 2a 5 Ni 4e 4.67 .
1 Ni 2a 6 Ni 4e 4.63 .
1 Ni 2a 7 Ni 2b 4.63 .
1 Ni 2a 8 Ni 2b 5.76 .
1 Ni 2a 9 Ge 4c 2.36 .
1 Ni 2a 10 Ge 4c 2.36 .
1 Ni 2a 11 Ge 4c 2.29 .
1 Ni 2a 12 Ge 4c 2.29 .
1 Ni 2a 13 Ge 4d 4.91 .
1 Ni 2a 14 Ge 4d 4.91 .
1 Ni 2a 15 Ge 4d 2.38 .
1 Ni 2a 16 Ge 4d 2.38 .
1 Ni 2a 17 Mo 4c 2.92 .
1 Ni 2a 18 Mo 4c 2.81 .
1 Ni 2a 19 Mo 4c 2.81 .
1 Ni 2a 20 Mo 4c 2.92 .
1 Ni 2a 21 Mo 4c 4.23 .
1 Ni 2a 22 Mo 4c 4.97 .
1 Ni 2a 23 Mo 4c 4.97 .
1 Ni 2a 24 Mo 4c 4.23 .
2 Ni 2a 3 Ni 4e 3.62 .
2 Ni 2a 4 Ni 4e 2.19 .
2 Ni 2a 5 Ni 4e 4.63 .
2 Ni 2a 6 Ni 4e 4.67 .
2 Ni 2a 7 Ni 2b 2.55 .
2 Ni 2a 8 Ni 2b 2.49 .
2 Ni 2a 9 Ge 4c 3.37 .
2 Ni 2a 10 Ge 4c 3.37 .
2 Ni 2a 11 Ge 4c 5.63 .
2 Ni 2a 12 Ge 4c 4.23 .
2 Ni 2a 13 Ge 4d 2.83 .
2 Ni 2a 14 Ge 4d 2.83 .
2 Ni 2a 15 Ge 4d 4.40 .
2 Ni 2a 16 Ge 4d 5.83 .
2 Ni 2a 17 Mo 4c 3.13 .
2 Ni 2a 18 Mo 4c 2.66 .
2 Ni 2a 19 Mo 4c 2.66 .
2 Ni 2a 20 Mo 4c 3.13 .
2 Ni 2a 21 Mo 4c 3.96 .
2 Ni 2a 22 Mo 4c 2.88 .
2 Ni 2a 23 Mo 4c 2.88 .
2 Ni 2a 24 Mo 4c 3.96 .
3 Ni 4e 4 Ni 4e 2.19 .
3 Ni 4e 5 Ni 4e 4.63 .
3 Ni 4e 6 Ni 4e 2.55 .
3 Ni 4e 7 Ni 2b 4.67 .
3 Ni 4e 8 Ni 2b 2.49 .
3 Ni 4e 9 Ge 4c 3.37 .
3 Ni 4e 10 Ge 4c 3.37 .
3 Ni 4e 11 Ge 4c 4.23 .
3 Ni 4e 12 Ge 4c 5.63 .
3 Ni 4e 13 Ge 4d 2.83 .
3 Ni 4e 14 Ge 4d 2.83 .
3 Ni 4e 15 Ge 4d 5.83 .
3 Ni 4e 16 Ge 4d 4.40 .
3 Ni 4e 17 Mo 4c 3.13 .
3 Ni 4e 18 Mo 4c 2.66 .
3 Ni 4e 19 Mo 4c 2.66 .
3 Ni 4e 20 Mo 4c 3.13 .
3 Ni 4e 21 Mo 4c 3.96 .
3 Ni 4e 22 Mo 4c 2.88 .
3 Ni 4e 23 Mo 4c 2.88 .
3 Ni 4e 24 Mo 4c 3.96 .
4 Ni 4e 5 Ni 4e 5.76 .
4 Ni 4e 6 Ni 4e 2.49 .
4 Ni 4e 7 Ni 2b 2.49 .
4 Ni 4e 8 Ni 2b 4.67 .
4 Ni 4e 9 Ge 4c 2.07 .
4 Ni 4e 10 Ge 4c 2.07 .
4 Ni 4e 11 Ge 4c 5.04 .
4 Ni 4e 12 Ge 4c 5.04 .
4 Ni 4e 13 Ge 4d 4.62 .
4 Ni 4e 14 Ge 4d 4.62 .
4 Ni 4e 15 Ge 4d 4.59 .
4 Ni 4e 16 Ge 4d 4.59 .
4 Ni 4e 17 Mo 4c 2.68 .
4 Ni 4e 18 Mo 4c 2.89 .
4 Ni 4e 19 Mo 4c 2.89 .
4 Ni 4e 20 Mo 4c 2.68 .
4 Ni 4e 21 Mo 4c 4.96 .
4 Ni 4e 22 Mo 4c 4.20 .
4 Ni 4e 23 Mo 4c 4.20 .
4 Ni 4e 24 Mo 4c 4.96 .
5 Ni 4e 6 Ni 4e 5.03 .
5 Ni 4e 7 Ni 2b 5.03 .
5 Ni 4e 8 Ni 2b 4.41 .
5 Ni 4e 9 Ge 4c 4.91 .
5 Ni 4e 10 Ge 4c 4.91 .
5 Ni 4e 11 Ge 4c 2.38 .
5 Ni 4e 12 Ge 4c 2.38 .
5 Ni 4e 13 Ge 4d 2.36 .
5 Ni 4e 14 Ge 4d 2.36 .
5 Ni 4e 15 Ge 4d 2.29 .
5 Ni 4e 16 Ge 4d 2.29 .
5 Ni 4e 17 Mo 4c 4.23 .
5 Ni 4e 18 Mo 4c 4.97 .
5 Ni 4e 19 Mo 4c 4.97 .
5 Ni 4e 20 Mo 4c 4.23 .
5 Ni 4e 21 Mo 4c 2.92 .
5 Ni 4e 22 Mo 4c 2.81 .
5 Ni 4e 23 Mo 4c 2.81 .
5 Ni 4e 24 Mo 4c 2.92 .
6 Ni 4e 7 Ni 2b 3.62 .
6 Ni 4e 8 Ni 2b 2.19 .
6 Ni 4e 9 Ge 4c 2.83 .
6 Ni 4e 10 Ge 4c 2.83 .
6 Ni 4e 11 Ge 4c 4.40 .
6 Ni 4e 12 Ge 4c 5.83 .
6 Ni 4e 13 Ge 4d 3.37 .
6 Ni 4e 14 Ge 4d 3.37 .
6 Ni 4e 15 Ge 4d 5.63 .
6 Ni 4e 16 Ge 4d 4.23 .
6 Ni 4e 17 Mo 4c 3.96 .
6 Ni 4e 18 Mo 4c 2.88 .
6 Ni 4e 19 Mo 4c 2.88 .
6 Ni 4e 20 Mo 4c 3.96 .
6 Ni 4e 21 Mo 4c 3.13 .
6 Ni 4e 22 Mo 4c 2.66 .
6 Ni 4e 23 Mo 4c 2.66 .
6 Ni 4e 24 Mo 4c 3.13 .
7 Ni 2b 8 Ni 2b 2.19 .
7 Ni 2b 9 Ge 4c 2.83 .
7 Ni 2b 10 Ge 4c 2.83 .
7 Ni 2b 11 Ge 4c 5.83 .
7 Ni 2b 12 Ge 4c 4.40 .
7 Ni 2b 13 Ge 4d 3.37 .
7 Ni 2b 14 Ge 4d 3.37 .
7 Ni 2b 15 Ge 4d 4.23 .
7 Ni 2b 16 Ge 4d 5.63 .
7 Ni 2b 17 Mo 4c 3.96 .
7 Ni 2b 18 Mo 4c 2.88 .
7 Ni 2b 19 Mo 4c 2.88 .
7 Ni 2b 20 Mo 4c 3.96 .
7 Ni 2b 21 Mo 4c 3.13 .
7 Ni 2b 22 Mo 4c 2.66 .
7 Ni 2b 23 Mo 4c 2.66 .
7 Ni 2b 24 Mo 4c 3.13 .
8 Ni 2b 9 Ge 4c 4.62 .
8 Ni 2b 10 Ge 4c 4.62 .
8 Ni 2b 11 Ge 4c 4.59 .
8 Ni 2b 12 Ge 4c 4.59 .
8 Ni 2b 13 Ge 4d 2.07 .
8 Ni 2b 14 Ge 4d 2.07 .
8 Ni 2b 15 Ge 4d 5.04 .
8 Ni 2b 16 Ge 4d 5.04 .
8 Ni 2b 17 Mo 4c 4.96 .
8 Ni 2b 18 Mo 4c 4.20 .
8 Ni 2b 19 Mo 4c 4.20 .
8 Ni 2b 20 Mo 4c 4.96 .
8 Ni 2b 21 Mo 4c 2.68 .
8 Ni 2b 22 Mo 4c 2.89 .
8 Ni 2b 23 Mo 4c 2.89 .
8 Ni 2b 24 Mo 4c 2.68 .
9 Ge 4c 10 Ge 4c 3.69 .
9 Ge 4c 11 Ge 4c 3.53 .
9 Ge 4c 12 Ge 4c 3.53 .
9 Ge 4c 13 Ge 4d 4.67 .
9 Ge 4c 14 Ge 4d 5.96 .
9 Ge 4c 15 Ge 4d 3.10 .
9 Ge 4c 16 Ge 4d 3.10 .
9 Ge 4c 17 Mo 4c 1.93 .
9 Ge 4c 18 Mo 4c 1.69 .
9 Ge 4c 19 Mo 4c 3.72 .
9 Ge 4c 20 Mo 4c 4.25 .
9 Ge 4c 21 Mo 4c 4.05 .
9 Ge 4c 22 Mo 4c 4.04 .
9 Ge 4c 23 Mo 4c 5.22 .
9 Ge 4c 24 Mo 4c 5.54 .
10 Ge 4c 11 Ge 4c 3.53 .
10 Ge 4c 12 Ge 4c 3.53 .
10 Ge 4c 13 Ge 4d 5.96 .
10 Ge 4c 14 Ge 4d 4.67 .
10 Ge 4c 15 Ge 4d 3.10 .
10 Ge 4c 16 Ge 4d 3.10 .
10 Ge 4c 17 Mo 4c 4.25 .
10 Ge 4c 18 Mo 4c 3.72 .
10 Ge 4c 19 Mo 4c 1.69 .
10 Ge 4c 20 Mo 4c 1.93 .
10 Ge 4c 21 Mo 4c 5.54 .
10 Ge 4c 22 Mo 4c 5.22 .
10 Ge 4c 23 Mo 4c 4.04 .
10 Ge 4c 24 Mo 4c 4.05 .
11 Ge 4c 12 Ge 4c 3.81 .
11 Ge 4c 13 Ge 4d 3.10 .
11 Ge 4c 14 Ge 4d 3.10 .
11 Ge 4c 15 Ge 4d 4.67 .
11 Ge 4c 16 Ge 4d 2.54 .
11 Ge 4c 17 Mo 4c 2.81 .
11 Ge 4c 18 Mo 4c 3.26 .
11 Ge 4c 19 Mo 4c 3.26 .
11 Ge 4c 20 Mo 4c 2.81 .
11 Ge 4c 21 Mo 4c 2.83 .
11 Ge 4c 22 Mo 4c 4.01 .
11 Ge 4c 23 Mo 4c 4.01 .
11 Ge 4c 24 Mo 4c 2.83 .
12 Ge 4c 13 Ge 4d 3.10 .
12 Ge 4c 14 Ge 4d 3.10 .
12 Ge 4c 15 Ge 4d 2.54 .
12 Ge 4c 16 Ge 4d 4.67 .
12 Ge 4c 17 Mo 4c 2.81 .
12 Ge 4c 18 Mo 4c 3.26 .
12 Ge 4c 19 Mo 4c 3.26 .
12 Ge 4c 20 Mo 4c 2.81 .
12 Ge 4c 21 Mo 4c 2.83 .
12 Ge 4c 22 Mo 4c 4.01 .
12 Ge 4c 23 Mo 4c 4.01 .
12 Ge 4c 24 Mo 4c 2.83 .
13 Ge 4d 14 Ge 4d 3.69 .
13 Ge 4d 15 Ge 4d 3.53 .
13 Ge 4d 16 Ge 4d 3.53 .
13 Ge 4d 17 Mo 4c 4.05 .
13 Ge 4d 18 Mo 4c 4.04 .
13 Ge 4d 19 Mo 4c 5.22 .
13 Ge 4d 20 Mo 4c 5.54 .
13 Ge 4d 21 Mo 4c 1.93 .
13 Ge 4d 22 Mo 4c 1.69 .
13 Ge 4d 23 Mo 4c 3.72 .
13 Ge 4d 24 Mo 4c 4.25 .
14 Ge 4d 15 Ge 4d 3.53 .
14 Ge 4d 16 Ge 4d 3.53 .
14 Ge 4d 17 Mo 4c 5.54 .
14 Ge 4d 18 Mo 4c 5.22 .
14 Ge 4d 19 Mo 4c 4.04 .
14 Ge 4d 20 Mo 4c 4.05 .
14 Ge 4d 21 Mo 4c 4.25 .
14 Ge 4d 22 Mo 4c 3.72 .
14 Ge 4d 23 Mo 4c 1.69 .
14 Ge 4d 24 Mo 4c 1.93 .
15 Ge 4d 16 Ge 4d 3.81 .
15 Ge 4d 17 Mo 4c 2.83 .
15 Ge 4d 18 Mo 4c 4.01 .
15 Ge 4d 19 Mo 4c 4.01 .
15 Ge 4d 20 Mo 4c 2.83 .
15 Ge 4d 21 Mo 4c 2.81 .
15 Ge 4d 22 Mo 4c 3.26 .
15 Ge 4d 23 Mo 4c 3.26 .
15 Ge 4d 24 Mo 4c 2.81 .
16 Ge 4d 17 Mo 4c 2.83 .
16 Ge 4d 18 Mo 4c 4.01 .
16 Ge 4d 19 Mo 4c 4.01 .
16 Ge 4d 20 Mo 4c 2.83 .
16 Ge 4d 21 Mo 4c 2.81 .
16 Ge 4d 22 Mo 4c 3.26 .
16 Ge 4d 23 Mo 4c 3.26 .
16 Ge 4d 24 Mo 4c 2.81 .
17 Mo 4c 18 Mo 4c 1.92 .
17 Mo 4c 19 Mo 4c 4.33 .
17 Mo 4c 20 Mo 4c 3.16 .
17 Mo 4c 21 Mo 4c 4.67 .
17 Mo 4c 22 Mo 4c 4.17 .
17 Mo 4c 23 Mo 4c 5.69 .
17 Mo 4c 24 Mo 4c 5.64 .
18 Mo 4c 19 Mo 4c 2.97 .
18 Mo 4c 20 Mo 4c 4.33 .
18 Mo 4c 21 Mo 4c 4.17 .
18 Mo 4c 22 Mo 4c 4.67 .
18 Mo 4c 23 Mo 4c 5.54 .
18 Mo 4c 24 Mo 4c 5.69 .
19 Mo 4c 20 Mo 4c 1.92 .
19 Mo 4c 21 Mo 4c 5.69 .
19 Mo 4c 22 Mo 4c 5.54 .
19 Mo 4c 23 Mo 4c 4.67 .
19 Mo 4c 24 Mo 4c 4.17 .
20 Mo 4c 21 Mo 4c 5.64 .
20 Mo 4c 22 Mo 4c 5.69 .
20 Mo 4c 23 Mo 4c 4.17 .
20 Mo 4c 24 Mo 4c 4.67 .
21 Mo 4c 22 Mo 4c 1.92 .
21 Mo 4c 23 Mo 4c 4.33 .
21 Mo 4c 24 Mo 4c 3.16 .
22 Mo 4c 23 Mo 4c 2.97 .
22 Mo 4c 24 Mo 4c 4.33 .
23 Mo 4c 24 Mo 4c 1.92 .
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-1220233
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