Material:

Ni7(Mo3P2)3

ID:

MMD-3200

Explore database:

Compounds with the same formula: Ni7(Mo3P2)3 (1 entry found)
Compounds with the same elements: Ni-Mo-P (9 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

triclinic

Space group number

2

Hermann-Mauguin

P-1

Hall

-P 1

Point group

-1

Structure data:

Normalized formula

Ni7(Mo3P2)3

The number of formula units per unit cell

1

The total number of atoms per unit cell

22

The number of inequivalent sites per unit cell

12

Structure search

MP

Lattice parameters:

a (Å)

7.0182

b (Å)

7.0497

c (Å)

7.0686

α (deg.)

68.930

β (deg.)

72.798

γ (deg.)

60.446

Volume (Å3)

280.846

Density (g/cm3)

8.633

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

-450.1 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: Ni7(Mo3P2)3

1 entry found

Compounds with the same elements: Ni-Mo-P

9 entries found

Binary compounds in Ni-Mo system

3 entries found

Binary compounds in Ni-P system

13 entries found

Binary compounds in Mo-P system

No entries found

Magnetic properties:

DFT calculations (details)

Magnetic ordering

non-magnetic

Total magnetic moment

0.00 μB/cell

Averaged magnetic moment

0.00 μB/atom

Magnetic polarization, Js = μ0Ms

0.00 T (= 0.0 emu/cm3)
Data for the Curie temperature are not available for this entry.
Data for the magnetic anisotropy are not available for this entry.

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

index species w x y z m (μB) Esoc100 (meV) Esoc001 (meV)
1 Ni 2i 0.644271 0.619933 0.169005 -0.00 . .
2 Ni 2i 0.355729 0.380067 0.830995 -0.00 . .
3 Ni 2i 0.217202 0.419379 0.496829 0.00 . .
4 Ni 2i 0.782798 0.580621 0.503171 0.00 . .
5 Ni 1f 0.500000 0.000000 0.500000 0.00 . .
6 Ni 2i 0.633571 0.285269 0.498562 -0.00 . .
7 Ni 2i 0.366429 0.714731 0.501438 -0.00 . .
8 Mo 2i 0.059247 0.134231 0.557077 0.00 . .
9 Mo 2i 0.940753 0.865769 0.442923 0.00 . .
10 Mo 2i 0.300481 0.052752 0.161148 -0.00 . .
11 Mo 2i 0.699519 0.947248 0.838852 -0.00 . .
12 Mo 2i 0.075442 0.531392 0.152228 0.00 . .
13 Mo 2i 0.924558 0.468608 0.847772 0.00 . .
14 Mo 2i 0.563162 0.284820 0.141289 -0.00 . .
15 Mo 2i 0.436838 0.715180 0.858711 -0.00 . .
16 Mo 1a 0.000000 0.000000 0.000000 0.00 . .
17 P 2i 0.297537 0.126402 0.777599 0.00 . .
18 P 2i 0.702463 0.873598 0.222401 0.00 . .
19 P 2i 0.299616 0.666998 0.232373 0.00 . .
20 P 2i 0.700384 0.333002 0.767627 0.00 . .
21 P 2i 0.900833 0.264869 0.234470 0.00 . .
22 P 2i 0.099167 0.735131 0.765530 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 2i 2 Ni 2i 4.58 .
1 Ni 2i 3 Ni 2i 3.75 .
1 Ni 2i 4 Ni 2i 2.69 .
1 Ni 2i 5 Ni 1f 3.76 .
1 Ni 2i 6 Ni 2i 2.67 .
1 Ni 2i 7 Ni 2i 2.63 .
1 Ni 2i 8 Mo 2i 3.98 .
1 Ni 2i 9 Mo 2i 4.41 .
1 Ni 2i 10 Mo 2i 2.80 .
1 Ni 2i 11 Mo 2i 2.72 .
1 Ni 2i 12 Mo 2i 2.75 .
1 Ni 2i 13 Mo 2i 2.68 .
1 Ni 2i 14 Mo 2i 2.77 .
1 Ni 2i 15 Mo 2i 2.69 .
1 Ni 2i 16 Mo 1a 4.17 .
1 Ni 2i 17 P 2i 3.83 .
1 Ni 2i 18 P 2i 2.19 .
1 Ni 2i 19 P 2i 2.20 .
1 Ni 2i 20 P 2i 3.87 .
1 Ni 2i 21 P 2i 2.22 .
1 Ni 2i 22 P 2i 3.81 .
2 Ni 2i 3 Ni 2i 2.69 .
2 Ni 2i 4 Ni 2i 3.75 .
2 Ni 2i 5 Ni 1f 3.76 .
2 Ni 2i 6 Ni 2i 2.63 .
2 Ni 2i 7 Ni 2i 2.67 .
2 Ni 2i 8 Mo 2i 4.41 .
2 Ni 2i 9 Mo 2i 3.98 .
2 Ni 2i 10 Mo 2i 2.72 .
2 Ni 2i 11 Mo 2i 2.80 .
2 Ni 2i 12 Mo 2i 2.68 .
2 Ni 2i 13 Mo 2i 2.75 .
2 Ni 2i 14 Mo 2i 2.69 .
2 Ni 2i 15 Mo 2i 2.77 .
2 Ni 2i 16 Mo 1a 4.17 .
2 Ni 2i 17 P 2i 2.19 .
2 Ni 2i 18 P 2i 3.83 .
2 Ni 2i 19 P 2i 3.87 .
2 Ni 2i 20 P 2i 2.20 .
2 Ni 2i 21 P 2i 3.81 .
2 Ni 2i 22 P 2i 2.22 .
3 Ni 2i 4 Ni 2i 2.67 .
3 Ni 2i 5 Ni 1f 2.62 .
3 Ni 2i 6 Ni 2i 2.59 .
3 Ni 2i 7 Ni 2i 2.77 .
3 Ni 2i 8 Mo 2i 2.60 .
3 Ni 2i 9 Mo 2i 2.71 .
3 Ni 2i 10 Mo 2i 3.84 .
3 Ni 2i 11 Mo 2i 4.04 .
3 Ni 2i 12 Mo 2i 2.61 .
3 Ni 2i 13 Mo 2i 2.72 .
3 Ni 2i 14 Mo 2i 2.99 .
3 Ni 2i 15 Mo 2i 4.38 .
3 Ni 2i 16 Mo 1a 4.17 .
3 Ni 2i 17 P 2i 2.26 .
3 Ni 2i 18 P 2i 3.92 .
3 Ni 2i 19 P 2i 2.21 .
3 Ni 2i 20 P 2i 3.80 .
3 Ni 2i 21 P 2i 3.98 .
3 Ni 2i 22 P 2i 3.09 .
4 Ni 2i 5 Ni 1f 2.62 .
4 Ni 2i 6 Ni 2i 2.77 .
4 Ni 2i 7 Ni 2i 2.59 .
4 Ni 2i 8 Mo 2i 2.71 .
4 Ni 2i 9 Mo 2i 2.60 .
4 Ni 2i 10 Mo 2i 4.04 .
4 Ni 2i 11 Mo 2i 3.84 .
4 Ni 2i 12 Mo 2i 2.72 .
4 Ni 2i 13 Mo 2i 2.61 .
4 Ni 2i 14 Mo 2i 4.38 .
4 Ni 2i 15 Mo 2i 2.99 .
4 Ni 2i 16 Mo 1a 4.17 .
4 Ni 2i 17 P 2i 3.92 .
4 Ni 2i 18 P 2i 2.26 .
4 Ni 2i 19 P 2i 3.80 .
4 Ni 2i 20 P 2i 2.21 .
4 Ni 2i 21 P 2i 3.09 .
4 Ni 2i 22 P 2i 3.98 .
5 Ni 1f 6 Ni 2i 2.60 .
5 Ni 1f 7 Ni 2i 2.60 .
5 Ni 1f 8 Mo 2i 2.70 .
5 Ni 1f 9 Mo 2i 2.70 .
5 Ni 1f 10 Mo 2i 2.94 .
5 Ni 1f 11 Mo 2i 2.94 .
5 Ni 1f 12 Mo 2i 3.96 .
5 Ni 1f 13 Mo 2i 3.96 .
5 Ni 1f 14 Mo 2i 2.69 .
5 Ni 1f 15 Mo 2i 2.69 .
5 Ni 1f 16 Mo 1a 4.18 .
5 Ni 1f 17 P 2i 2.24 .
5 Ni 1f 18 P 2i 2.24 .
5 Ni 1f 19 P 2i 4.04 .
5 Ni 1f 20 P 2i 4.04 .
5 Ni 1f 21 P 2i 3.80 .
5 Ni 1f 22 P 2i 3.80 .
6 Ni 2i 7 Ni 2i 2.67 .
6 Ni 2i 8 Mo 2i 2.74 .
6 Ni 2i 9 Mo 2i 2.76 .
6 Ni 2i 10 Mo 2i 4.35 .
6 Ni 2i 11 Mo 2i 2.67 .
6 Ni 2i 12 Mo 2i 4.05 .
6 Ni 2i 13 Mo 2i 4.45 .
6 Ni 2i 14 Mo 2i 2.71 .
6 Ni 2i 15 Mo 2i 4.11 .
6 Ni 2i 16 Mo 1a 4.21 .
6 Ni 2i 17 P 2i 3.00 .
6 Ni 2i 18 P 2i 3.82 .
6 Ni 2i 19 P 2i 3.00 .
6 Ni 2i 20 P 2i 2.26 .
6 Ni 2i 21 P 2i 2.21 .
6 Ni 2i 22 P 2i 3.89 .
7 Ni 2i 8 Mo 2i 2.76 .
7 Ni 2i 9 Mo 2i 2.74 .
7 Ni 2i 10 Mo 2i 2.67 .
7 Ni 2i 11 Mo 2i 4.35 .
7 Ni 2i 12 Mo 2i 4.45 .
7 Ni 2i 13 Mo 2i 4.05 .
7 Ni 2i 14 Mo 2i 4.11 .
7 Ni 2i 15 Mo 2i 2.71 .
7 Ni 2i 16 Mo 1a 4.21 .
7 Ni 2i 17 P 2i 3.82 .
7 Ni 2i 18 P 2i 3.00 .
7 Ni 2i 19 P 2i 2.26 .
7 Ni 2i 20 P 2i 3.00 .
7 Ni 2i 21 P 2i 3.89 .
7 Ni 2i 22 P 2i 2.21 .
8 Mo 2i 9 Mo 2i 2.82 .
8 Mo 2i 10 Mo 2i 2.90 .
8 Mo 2i 11 Mo 2i 3.24 .
8 Mo 2i 12 Mo 2i 3.23 .
8 Mo 2i 13 Mo 2i 3.29 .
8 Mo 2i 14 Mo 2i 4.19 .
8 Mo 2i 15 Mo 2i 3.37 .
8 Mo 2i 16 Mo 1a 2.89 .
8 Mo 2i 17 P 2i 2.57 .
8 Mo 2i 18 P 2i 4.24 .
8 Mo 2i 19 P 2i 4.08 .
8 Mo 2i 20 P 2i 2.51 .
8 Mo 2i 21 P 2i 2.50 .
8 Mo 2i 22 P 2i 2.58 .
9 Mo 2i 10 Mo 2i 3.24 .
9 Mo 2i 11 Mo 2i 2.90 .
9 Mo 2i 12 Mo 2i 3.29 .
9 Mo 2i 13 Mo 2i 3.23 .
9 Mo 2i 14 Mo 2i 3.37 .
9 Mo 2i 15 Mo 2i 4.19 .
9 Mo 2i 16 Mo 1a 2.89 .
9 Mo 2i 17 P 2i 4.24 .
9 Mo 2i 18 P 2i 2.57 .
9 Mo 2i 19 P 2i 2.51 .
9 Mo 2i 20 P 2i 4.08 .
9 Mo 2i 21 P 2i 2.58 .
9 Mo 2i 22 P 2i 2.50 .
10 Mo 2i 11 Mo 2i 3.00 .
10 Mo 2i 12 Mo 2i 2.92 .
10 Mo 2i 13 Mo 2i 3.41 .
10 Mo 2i 14 Mo 2i 2.96 .
10 Mo 2i 15 Mo 2i 3.37 .
10 Mo 2i 16 Mo 1a 2.90 .
10 Mo 2i 17 P 2i 2.58 .
10 Mo 2i 18 P 2i 2.56 .
10 Mo 2i 19 P 2i 2.58 .
10 Mo 2i 20 P 2i 4.05 .
10 Mo 2i 21 P 2i 2.44 .
10 Mo 2i 22 P 2i 4.23 .
11 Mo 2i 12 Mo 2i 3.41 .
11 Mo 2i 13 Mo 2i 2.92 .
11 Mo 2i 14 Mo 2i 3.37 .
11 Mo 2i 15 Mo 2i 2.96 .
11 Mo 2i 16 Mo 1a 2.90 .
11 Mo 2i 17 P 2i 2.56 .
11 Mo 2i 18 P 2i 2.58 .
11 Mo 2i 19 P 2i 4.05 .
11 Mo 2i 20 P 2i 2.58 .
11 Mo 2i 21 P 2i 4.23 .
11 Mo 2i 22 P 2i 2.44 .
12 Mo 2i 13 Mo 2i 2.91 .
12 Mo 2i 14 Mo 2i 2.97 .
12 Mo 2i 15 Mo 2i 3.26 .
12 Mo 2i 16 Mo 1a 2.90 .
12 Mo 2i 17 P 2i 4.02 .
12 Mo 2i 18 P 2i 2.60 .
12 Mo 2i 19 P 2i 2.47 .
12 Mo 2i 20 P 2i 4.27 .
12 Mo 2i 21 P 2i 2.54 .
12 Mo 2i 22 P 2i 2.59 .
13 Mo 2i 14 Mo 2i 3.26 .
13 Mo 2i 15 Mo 2i 2.97 .
13 Mo 2i 16 Mo 1a 2.90 .
13 Mo 2i 17 P 2i 2.60 .
13 Mo 2i 18 P 2i 4.02 .
13 Mo 2i 19 P 2i 4.27 .
13 Mo 2i 20 P 2i 2.47 .
13 Mo 2i 21 P 2i 2.59 .
13 Mo 2i 22 P 2i 2.54 .
14 Mo 2i 15 Mo 2i 2.83 .
14 Mo 2i 16 Mo 1a 2.83 .
14 Mo 2i 17 P 2i 4.28 .
14 Mo 2i 18 P 2i 2.46 .
14 Mo 2i 19 P 2i 2.59 .
14 Mo 2i 20 P 2i 2.49 .
14 Mo 2i 21 P 2i 2.57 .
14 Mo 2i 22 P 2i 4.07 .
15 Mo 2i 16 Mo 1a 2.83 .
15 Mo 2i 17 P 2i 2.46 .
15 Mo 2i 18 P 2i 4.28 .
15 Mo 2i 19 P 2i 2.49 .
15 Mo 2i 20 P 2i 2.59 .
15 Mo 2i 21 P 2i 4.07 .
15 Mo 2i 22 P 2i 2.57 .
16 Mo 1a 17 P 2i 2.55 .
16 Mo 1a 18 P 2i 2.55 .
16 Mo 1a 19 P 2i 2.65 .
16 Mo 1a 20 P 2i 2.65 .
16 Mo 1a 21 P 2i 2.64 .
16 Mo 1a 22 P 2i 2.64 .
17 P 2i 18 P 2i 4.17 .
17 P 2i 19 P 2i 3.65 .
17 P 2i 20 P 2i 3.71 .
17 P 2i 21 P 2i 3.66 .
17 P 2i 22 P 2i 3.69 .
18 P 2i 19 P 2i 3.71 .
18 P 2i 20 P 2i 3.65 .
18 P 2i 21 P 2i 3.69 .
18 P 2i 22 P 2i 3.66 .
19 P 2i 20 P 2i 4.22 .
19 P 2i 21 P 2i 3.74 .
19 P 2i 22 P 2i 3.73 .
20 P 2i 21 P 2i 3.73 .
20 P 2i 22 P 2i 3.74 .
21 P 2i 22 P 2i 4.22 .
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-1209818
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