Material:

Nb5(NiP)4

ID:

MMD-3102

Explore database:

Compounds with the same formula: Nb5(NiP)4 (1 entry found)
Compounds with the same elements: Nb-Ni-P (5 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

87

Hermann-Mauguin

I4/m

Hall

-I 4

Point group

4/m

Structure data:

Normalized formula

Nb5(NiP)4

The number of formula units per unit cell

2

The total number of atoms per unit cell

26

The number of inequivalent sites per unit cell

4

Structure search

MP

Lattice parameters:

a (Å)

9.9952

b (Å)

9.9952

c (Å)

3.5338

α (deg.)

90.000

β (deg.)

90.000

γ (deg.)

90.000

Volume (Å3)

353.041

Density (g/cm3)

7.744

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

-865.7 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: Nb5(NiP)4

1 entry found

Compounds with the same elements: Nb-Ni-P

5 entries found

Binary compounds in Nb-Ni system

12 entries found

Binary compounds in Nb-P system

No entries found

Binary compounds in Ni-P system

13 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 Nb 8h 0.630907 0.305272 0.500000 -0.00 . .
2 Nb 8h 0.194728 0.130907 0.000000 -0.00 . .
3 Nb 8h 0.805272 0.869093 0.000000 -0.00 . .
4 Nb 8h 0.369093 0.694728 0.500000 -0.00 . .
5 Nb 8h 0.000000 0.000000 0.500000 -0.00 . .
6 Nb 8h 0.130907 0.805272 0.000000 -0.00 . .
7 Nb 8h 0.694728 0.630907 0.500000 -0.00 . .
8 Nb 8h 0.305272 0.369093 0.500000 -0.00 . .
9 Nb 2b 0.869093 0.194728 0.000000 -0.00 . .
10 Nb 2b 0.500000 0.500000 0.000000 -0.00 . .
11 Ni 8h 0.390204 0.914882 0.000000 0.00 . .
12 Ni 8h 0.609796 0.085118 0.000000 0.00 . .
13 Ni 8h 0.414882 0.109796 0.500000 0.00 . .
14 Ni 8h 0.585118 0.890204 0.500000 0.00 . .
15 Ni 8h 0.890204 0.414882 0.500000 0.00 . .
16 Ni 8h 0.109796 0.585118 0.500000 0.00 . .
17 Ni 8h 0.914882 0.609796 0.000000 0.00 . .
18 Ni 8h 0.085118 0.390204 0.000000 0.00 . .
19 P 8h 0.740267 0.055552 0.500000 0.00 . .
20 P 8h 0.444448 0.240267 0.000000 0.00 . .
21 P 8h 0.555552 0.759733 0.000000 0.00 . .
22 P 8h 0.259733 0.944448 0.500000 0.00 . .
23 P 8h 0.240267 0.555552 0.000000 0.00 . .
24 P 8h 0.944448 0.740267 0.500000 0.00 . .
25 P 8h 0.055552 0.259733 0.500000 0.00 . .
26 P 8h 0.759733 0.444448 0.000000 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 Nb 8h 2 Nb 8h 5.02 .
1 Nb 8h 3 Nb 8h 5.02 .
1 Nb 8h 4 Nb 8h 4.69 .
1 Nb 8h 5 Nb 8h 4.79 .
1 Nb 8h 6 Nb 8h 7.29 .
1 Nb 8h 7 Nb 8h 3.32 .
1 Nb 8h 8 Nb 8h 3.32 .
1 Nb 8h 9 Nb 2b 3.16 .
1 Nb 8h 10 Nb 2b 2.94 .
1 Nb 8h 11 Ni 8h 4.91 .
1 Nb 8h 12 Ni 8h 2.83 .
1 Nb 8h 13 Ni 8h 2.91 .
1 Nb 8h 14 Ni 8h 4.17 .
1 Nb 8h 15 Ni 8h 2.81 .
1 Nb 8h 16 Ni 8h 5.54 .
1 Nb 8h 17 Ni 8h 4.52 .
1 Nb 8h 18 Ni 8h 4.95 .
1 Nb 8h 19 P 8h 2.72 .
1 Nb 8h 20 P 8h 2.65 .
1 Nb 8h 21 P 8h 4.93 .
1 Nb 8h 22 P 8h 5.17 .
1 Nb 8h 23 P 8h 4.96 .
1 Nb 8h 24 P 8h 5.36 .
1 Nb 8h 25 P 8h 4.27 .
1 Nb 8h 26 P 8h 2.59 .
2 Nb 8h 3 Nb 8h 4.69 .
2 Nb 8h 4 Nb 8h 5.02 .
2 Nb 8h 5 Nb 8h 2.94 .
2 Nb 8h 6 Nb 8h 3.32 .
2 Nb 8h 7 Nb 8h 7.29 .
2 Nb 8h 8 Nb 8h 3.16 .
2 Nb 8h 9 Nb 2b 3.32 .
2 Nb 8h 10 Nb 2b 4.79 .
2 Nb 8h 11 Ni 8h 2.91 .
2 Nb 8h 12 Ni 8h 4.17 .
2 Nb 8h 13 Ni 8h 2.83 .
2 Nb 8h 14 Ni 8h 4.91 .
2 Nb 8h 15 Ni 8h 4.52 .
2 Nb 8h 16 Ni 8h 4.95 .
2 Nb 8h 17 Ni 8h 5.54 .
2 Nb 8h 18 Ni 8h 2.81 .
2 Nb 8h 19 P 8h 4.93 .
2 Nb 8h 20 P 8h 2.72 .
2 Nb 8h 21 P 8h 5.17 .
2 Nb 8h 22 P 8h 2.65 .
2 Nb 8h 23 P 8h 4.27 .
2 Nb 8h 24 P 8h 4.96 .
2 Nb 8h 25 P 8h 2.59 .
2 Nb 8h 26 P 8h 5.36 .
3 Nb 8h 4 Nb 8h 5.02 .
3 Nb 8h 5 Nb 8h 2.94 .
3 Nb 8h 6 Nb 8h 3.32 .
3 Nb 8h 7 Nb 8h 3.16 .
3 Nb 8h 8 Nb 8h 7.29 .
3 Nb 8h 9 Nb 2b 3.32 .
3 Nb 8h 10 Nb 2b 4.79 .
3 Nb 8h 11 Ni 8h 4.17 .
3 Nb 8h 12 Ni 8h 2.91 .
3 Nb 8h 13 Ni 8h 4.91 .
3 Nb 8h 14 Ni 8h 2.83 .
3 Nb 8h 15 Ni 8h 4.95 .
3 Nb 8h 16 Ni 8h 4.52 .
3 Nb 8h 17 Ni 8h 2.81 .
3 Nb 8h 18 Ni 8h 5.54 .
3 Nb 8h 19 P 8h 2.65 .
3 Nb 8h 20 P 8h 5.17 .
3 Nb 8h 21 P 8h 2.72 .
3 Nb 8h 22 P 8h 4.93 .
3 Nb 8h 23 P 8h 5.36 .
3 Nb 8h 24 P 8h 2.59 .
3 Nb 8h 25 P 8h 4.96 .
3 Nb 8h 26 P 8h 4.27 .
4 Nb 8h 5 Nb 8h 4.79 .
4 Nb 8h 6 Nb 8h 3.16 .
4 Nb 8h 7 Nb 8h 3.32 .
4 Nb 8h 8 Nb 8h 3.32 .
4 Nb 8h 9 Nb 2b 7.29 .
4 Nb 8h 10 Nb 2b 2.94 .
4 Nb 8h 11 Ni 8h 2.83 .
4 Nb 8h 12 Ni 8h 4.91 .
4 Nb 8h 13 Ni 8h 4.17 .
4 Nb 8h 14 Ni 8h 2.91 .
4 Nb 8h 15 Ni 8h 5.54 .
4 Nb 8h 16 Ni 8h 2.81 .
4 Nb 8h 17 Ni 8h 4.95 .
4 Nb 8h 18 Ni 8h 4.52 .
4 Nb 8h 19 P 8h 5.17 .
4 Nb 8h 20 P 8h 4.93 .
4 Nb 8h 21 P 8h 2.65 .
4 Nb 8h 22 P 8h 2.72 .
4 Nb 8h 23 P 8h 2.59 .
4 Nb 8h 24 P 8h 4.27 .
4 Nb 8h 25 P 8h 5.36 .
4 Nb 8h 26 P 8h 4.96 .
5 Nb 8h 6 Nb 8h 2.94 .
5 Nb 8h 7 Nb 8h 4.79 .
5 Nb 8h 8 Nb 8h 4.79 .
5 Nb 8h 9 Nb 2b 2.94 .
5 Nb 8h 10 Nb 2b 7.29 .
5 Nb 8h 11 Ni 8h 4.37 .
5 Nb 8h 12 Ni 8h 4.37 .
5 Nb 8h 13 Ni 8h 4.29 .
5 Nb 8h 14 Ni 8h 4.29 .
5 Nb 8h 15 Ni 8h 4.29 .
5 Nb 8h 16 Ni 8h 4.29 .
5 Nb 8h 17 Ni 8h 4.37 .
5 Nb 8h 18 Ni 8h 4.37 .
5 Nb 8h 19 P 8h 2.65 .
5 Nb 8h 20 P 8h 5.35 .
5 Nb 8h 21 P 8h 5.35 .
5 Nb 8h 22 P 8h 2.65 .
5 Nb 8h 23 P 8h 5.35 .
5 Nb 8h 24 P 8h 2.65 .
5 Nb 8h 25 P 8h 2.65 .
5 Nb 8h 26 P 8h 5.35 .
6 Nb 8h 7 Nb 8h 5.02 .
6 Nb 8h 8 Nb 8h 5.02 .
6 Nb 8h 9 Nb 2b 4.69 .
6 Nb 8h 10 Nb 2b 4.79 .
6 Nb 8h 11 Ni 8h 2.81 .
6 Nb 8h 12 Ni 8h 5.54 .
6 Nb 8h 13 Ni 8h 4.52 .
6 Nb 8h 14 Ni 8h 4.95 .
6 Nb 8h 15 Ni 8h 4.91 .
6 Nb 8h 16 Ni 8h 2.83 .
6 Nb 8h 17 Ni 8h 2.91 .
6 Nb 8h 18 Ni 8h 4.17 .
6 Nb 8h 19 P 8h 4.96 .
6 Nb 8h 20 P 8h 5.36 .
6 Nb 8h 21 P 8h 4.27 .
6 Nb 8h 22 P 8h 2.59 .
6 Nb 8h 23 P 8h 2.72 .
6 Nb 8h 24 P 8h 2.65 .
6 Nb 8h 25 P 8h 4.93 .
6 Nb 8h 26 P 8h 5.17 .
7 Nb 8h 8 Nb 8h 4.69 .
7 Nb 8h 9 Nb 2b 5.02 .
7 Nb 8h 10 Nb 2b 2.94 .
7 Nb 8h 11 Ni 8h 4.52 .
7 Nb 8h 12 Ni 8h 4.95 .
7 Nb 8h 13 Ni 8h 5.54 .
7 Nb 8h 14 Ni 8h 2.81 .
7 Nb 8h 15 Ni 8h 2.91 .
7 Nb 8h 16 Ni 8h 4.17 .
7 Nb 8h 17 Ni 8h 2.83 .
7 Nb 8h 18 Ni 8h 4.91 .
7 Nb 8h 19 P 8h 4.27 .
7 Nb 8h 20 P 8h 4.96 .
7 Nb 8h 21 P 8h 2.59 .
7 Nb 8h 22 P 8h 5.36 .
7 Nb 8h 23 P 8h 4.93 .
7 Nb 8h 24 P 8h 2.72 .
7 Nb 8h 25 P 8h 5.17 .
7 Nb 8h 26 P 8h 2.65 .
8 Nb 8h 9 Nb 2b 5.02 .
8 Nb 8h 10 Nb 2b 2.94 .
8 Nb 8h 11 Ni 8h 4.95 .
8 Nb 8h 12 Ni 8h 4.52 .
8 Nb 8h 13 Ni 8h 2.81 .
8 Nb 8h 14 Ni 8h 5.54 .
8 Nb 8h 15 Ni 8h 4.17 .
8 Nb 8h 16 Ni 8h 2.91 .
8 Nb 8h 17 Ni 8h 4.91 .
8 Nb 8h 18 Ni 8h 2.83 .
8 Nb 8h 19 P 8h 5.36 .
8 Nb 8h 20 P 8h 2.59 .
8 Nb 8h 21 P 8h 4.96 .
8 Nb 8h 22 P 8h 4.27 .
8 Nb 8h 23 P 8h 2.65 .
8 Nb 8h 24 P 8h 5.17 .
8 Nb 8h 25 P 8h 2.72 .
8 Nb 8h 26 P 8h 4.93 .
9 Nb 2b 10 Nb 2b 4.79 .
9 Nb 2b 11 Ni 8h 5.54 .
9 Nb 2b 12 Ni 8h 2.81 .
9 Nb 2b 13 Ni 8h 4.95 .
9 Nb 2b 14 Ni 8h 4.52 .
9 Nb 2b 15 Ni 8h 2.83 .
9 Nb 2b 16 Ni 8h 4.91 .
9 Nb 2b 17 Ni 8h 4.17 .
9 Nb 2b 18 Ni 8h 2.91 .
9 Nb 2b 19 P 8h 2.59 .
9 Nb 2b 20 P 8h 4.27 .
9 Nb 2b 21 P 8h 5.36 .
9 Nb 2b 22 P 8h 4.96 .
9 Nb 2b 23 P 8h 5.17 .
9 Nb 2b 24 P 8h 4.93 .
9 Nb 2b 25 P 8h 2.65 .
9 Nb 2b 26 P 8h 2.72 .
10 Nb 2b 11 Ni 8h 4.29 .
10 Nb 2b 12 Ni 8h 4.29 .
10 Nb 2b 13 Ni 8h 4.37 .
10 Nb 2b 14 Ni 8h 4.37 .
10 Nb 2b 15 Ni 8h 4.37 .
10 Nb 2b 16 Ni 8h 4.37 .
10 Nb 2b 17 Ni 8h 4.29 .
10 Nb 2b 18 Ni 8h 4.29 .
10 Nb 2b 19 P 8h 5.35 .
10 Nb 2b 20 P 8h 2.65 .
10 Nb 2b 21 P 8h 2.65 .
10 Nb 2b 22 P 8h 5.35 .
10 Nb 2b 23 P 8h 2.65 .
10 Nb 2b 24 P 8h 5.35 .
10 Nb 2b 25 P 8h 5.35 .
10 Nb 2b 26 P 8h 2.65 .
11 Ni 8h 12 Ni 8h 2.78 .
11 Ni 8h 13 Ni 8h 2.64 .
11 Ni 8h 14 Ni 8h 2.64 .
11 Ni 8h 15 Ni 8h 7.29 .
11 Ni 8h 16 Ni 8h 4.67 .
11 Ni 8h 17 Ni 8h 5.65 .
11 Ni 8h 18 Ni 8h 5.65 .
11 Ni 8h 19 P 8h 4.16 .
11 Ni 8h 20 P 8h 3.30 .
11 Ni 8h 21 P 8h 2.27 .
11 Ni 8h 22 P 8h 2.22 .
11 Ni 8h 23 P 8h 3.89 .
11 Ni 8h 24 P 8h 5.10 .
11 Ni 8h 25 P 8h 5.12 .
11 Ni 8h 26 P 8h 5.98 .
12 Ni 8h 13 Ni 8h 2.64 .
12 Ni 8h 14 Ni 8h 2.64 .
12 Ni 8h 15 Ni 8h 4.67 .
12 Ni 8h 16 Ni 8h 7.29 .
12 Ni 8h 17 Ni 8h 5.65 .
12 Ni 8h 18 Ni 8h 5.65 .
12 Ni 8h 19 P 8h 2.22 .
12 Ni 8h 20 P 8h 2.27 .
12 Ni 8h 21 P 8h 3.30 .
12 Ni 8h 22 P 8h 4.16 .
12 Ni 8h 23 P 8h 5.98 .
12 Ni 8h 24 P 8h 5.12 .
12 Ni 8h 25 P 8h 5.10 .
12 Ni 8h 26 P 8h 3.89 .
13 Ni 8h 14 Ni 8h 2.78 .
13 Ni 8h 15 Ni 8h 5.65 .
13 Ni 8h 16 Ni 8h 5.65 .
13 Ni 8h 17 Ni 8h 7.29 .
13 Ni 8h 18 Ni 8h 4.67 .
13 Ni 8h 19 P 8h 3.30 .
13 Ni 8h 20 P 8h 2.22 .
13 Ni 8h 21 P 8h 4.16 .
13 Ni 8h 22 P 8h 2.27 .
13 Ni 8h 23 P 8h 5.10 .
13 Ni 8h 24 P 8h 5.98 .
13 Ni 8h 25 P 8h 3.89 .
13 Ni 8h 26 P 8h 5.12 .
14 Ni 8h 15 Ni 8h 5.65 .
14 Ni 8h 16 Ni 8h 5.65 .
14 Ni 8h 17 Ni 8h 4.67 .
14 Ni 8h 18 Ni 8h 7.29 .
14 Ni 8h 19 P 8h 2.27 .
14 Ni 8h 20 P 8h 4.16 .
14 Ni 8h 21 P 8h 2.22 .
14 Ni 8h 22 P 8h 3.30 .
14 Ni 8h 23 P 8h 5.12 .
14 Ni 8h 24 P 8h 3.89 .
14 Ni 8h 25 P 8h 5.98 .
14 Ni 8h 26 P 8h 5.10 .
15 Ni 8h 16 Ni 8h 2.78 .
15 Ni 8h 17 Ni 8h 2.64 .
15 Ni 8h 18 Ni 8h 2.64 .
15 Ni 8h 19 P 8h 3.89 .
15 Ni 8h 20 P 8h 5.10 .
15 Ni 8h 21 P 8h 5.12 .
15 Ni 8h 22 P 8h 5.98 .
15 Ni 8h 23 P 8h 4.16 .
15 Ni 8h 24 P 8h 3.30 .
15 Ni 8h 25 P 8h 2.27 .
15 Ni 8h 26 P 8h 2.22 .
16 Ni 8h 17 Ni 8h 2.64 .
16 Ni 8h 18 Ni 8h 2.64 .
16 Ni 8h 19 P 8h 5.98 .
16 Ni 8h 20 P 8h 5.12 .
16 Ni 8h 21 P 8h 5.10 .
16 Ni 8h 22 P 8h 3.89 .
16 Ni 8h 23 P 8h 2.22 .
16 Ni 8h 24 P 8h 2.27 .
16 Ni 8h 25 P 8h 3.30 .
16 Ni 8h 26 P 8h 4.16 .
17 Ni 8h 18 Ni 8h 2.78 .
17 Ni 8h 19 P 8h 5.10 .
17 Ni 8h 20 P 8h 5.98 .
17 Ni 8h 21 P 8h 3.89 .
17 Ni 8h 22 P 8h 5.12 .
17 Ni 8h 23 P 8h 3.30 .
17 Ni 8h 24 P 8h 2.22 .
17 Ni 8h 25 P 8h 4.16 .
17 Ni 8h 26 P 8h 2.27 .
18 Ni 8h 19 P 8h 5.12 .
18 Ni 8h 20 P 8h 3.89 .
18 Ni 8h 21 P 8h 5.98 .
18 Ni 8h 22 P 8h 5.10 .
18 Ni 8h 23 P 8h 2.27 .
18 Ni 8h 24 P 8h 4.16 .
18 Ni 8h 25 P 8h 2.22 .
18 Ni 8h 26 P 8h 3.30 .
19 P 8h 20 P 8h 3.91 .
19 P 8h 21 P 8h 3.91 .
19 P 8h 22 P 8h 4.93 .
19 P 8h 23 P 8h 7.29 .
19 P 8h 24 P 8h 3.75 .
19 P 8h 25 P 8h 3.75 .
19 P 8h 26 P 8h 4.27 .
20 P 8h 21 P 8h 4.93 .
20 P 8h 22 P 8h 3.91 .
20 P 8h 23 P 8h 3.75 .
20 P 8h 24 P 8h 7.29 .
20 P 8h 25 P 8h 4.27 .
20 P 8h 26 P 8h 3.75 .
21 P 8h 22 P 8h 3.91 .
21 P 8h 23 P 8h 3.75 .
21 P 8h 24 P 8h 4.27 .
21 P 8h 25 P 8h 7.29 .
21 P 8h 26 P 8h 3.75 .
22 P 8h 23 P 8h 4.27 .
22 P 8h 24 P 8h 3.75 .
22 P 8h 25 P 8h 3.75 .
22 P 8h 26 P 8h 7.29 .
23 P 8h 24 P 8h 3.91 .
23 P 8h 25 P 8h 3.91 .
23 P 8h 26 P 8h 4.93 .
24 P 8h 25 P 8h 4.93 .
24 P 8h 26 P 8h 3.91 .
25 P 8h 26 P 8h 3.91 .
Jij: magnetic exchange parameter between site i and j (Individual Jij values are temporarily not available while we perform maintenance.)
Export data (under construction)
  • csv
  • json
  • yaml
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-10430
You can download and use the data of this database for your scientific work, provided that you express proper acknowledgements: