Material:

Si3NiP4

ID:

MMD-3490

Explore database:

Compounds with the same formula: Si3NiP4 (1 entry found)
Compounds with the same elements: Si-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

121

Hermann-Mauguin

I-42m

Hall

I -4 2

Point group

-42m

Structure data:

Normalized formula

Si3NiP4

The number of formula units per unit cell

2

The total number of atoms per unit cell

16

The number of inequivalent sites per unit cell

4

Structure search

MP

Lattice parameters:

a (Å)

5.2034

b (Å)

5.2034

c (Å)

10.4296

α (deg.)

90.000

β (deg.)

90.000

γ (deg.)

90.000

Volume (Å3)

282.387

Density (g/cm3)

3.138

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

-248.1 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: Si3NiP4

1 entry found

Compounds with the same elements: Si-Ni-P

5 entries found

Binary compounds in Si-Ni system

11 entries found

Binary compounds in Si-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 Si 4d 0.500000 0.000000 0.750000 -0.00 . .
2 Si 4d 0.500000 0.500000 0.000000 -0.00 . .
3 Si 4d 0.000000 0.500000 0.750000 -0.00 . .
4 Si 4d 0.000000 0.500000 0.250000 -0.00 . .
5 Si 2b 0.000000 0.000000 0.500000 -0.00 . .
6 Si 2b 0.500000 0.000000 0.250000 -0.00 . .
7 Ni 2a 0.000000 0.000000 0.000000 0.00 . .
8 Ni 2a 0.500000 0.500000 0.500000 0.00 . .
9 P 8i 0.758217 0.241783 0.881346 0.00 . .
10 P 8i 0.241783 0.758217 0.881346 0.00 . .
11 P 8i 0.258217 0.258217 0.618654 0.00 . .
12 P 8i 0.741783 0.741783 0.618654 0.00 . .
13 P 8i 0.258217 0.741783 0.381346 0.00 . .
14 P 8i 0.741783 0.258217 0.381346 0.00 . .
15 P 8i 0.758217 0.758217 0.118654 0.00 . .
16 P 8i 0.241783 0.241783 0.118654 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 Si 4d 2 Si 4d 3.68 .
1 Si 4d 3 Si 4d 3.68 .
1 Si 4d 4 Si 4d 6.38 .
1 Si 4d 5 Si 2b 3.68 .
1 Si 4d 6 Si 2b 5.21 .
1 Si 4d 7 Ni 2a 3.68 .
1 Si 4d 8 Ni 2a 3.68 .
1 Si 4d 9 P 8i 2.29 .
1 Si 4d 10 P 8i 2.29 .
1 Si 4d 11 P 8i 2.29 .
1 Si 4d 12 P 8i 2.29 .
1 Si 4d 13 P 8i 4.26 .
1 Si 4d 14 P 8i 4.26 .
1 Si 4d 15 P 8i 4.26 .
1 Si 4d 16 P 8i 4.26 .
2 Si 4d 3 Si 4d 3.68 .
2 Si 4d 4 Si 4d 3.68 .
2 Si 4d 5 Si 2b 6.38 .
2 Si 4d 6 Si 2b 3.68 .
2 Si 4d 7 Ni 2a 3.68 .
2 Si 4d 8 Ni 2a 5.21 .
2 Si 4d 9 P 8i 2.27 .
2 Si 4d 10 P 8i 2.27 .
2 Si 4d 11 P 8i 4.36 .
2 Si 4d 12 P 8i 4.36 .
2 Si 4d 13 P 8i 4.36 .
2 Si 4d 14 P 8i 4.36 .
2 Si 4d 15 P 8i 2.27 .
2 Si 4d 16 P 8i 2.27 .
3 Si 4d 4 Si 4d 5.21 .
3 Si 4d 5 Si 2b 3.68 .
3 Si 4d 6 Si 2b 6.38 .
3 Si 4d 7 Ni 2a 3.68 .
3 Si 4d 8 Ni 2a 3.68 .
3 Si 4d 9 P 8i 2.29 .
3 Si 4d 10 P 8i 2.29 .
3 Si 4d 11 P 8i 2.29 .
3 Si 4d 12 P 8i 2.29 .
3 Si 4d 13 P 8i 4.26 .
3 Si 4d 14 P 8i 4.26 .
3 Si 4d 15 P 8i 4.26 .
3 Si 4d 16 P 8i 4.26 .
4 Si 4d 5 Si 2b 3.68 .
4 Si 4d 6 Si 2b 3.68 .
4 Si 4d 7 Ni 2a 3.68 .
4 Si 4d 8 Ni 2a 3.68 .
4 Si 4d 9 P 8i 4.26 .
4 Si 4d 10 P 8i 4.26 .
4 Si 4d 11 P 8i 4.26 .
4 Si 4d 12 P 8i 4.26 .
4 Si 4d 13 P 8i 2.29 .
4 Si 4d 14 P 8i 2.29 .
4 Si 4d 15 P 8i 2.29 .
4 Si 4d 16 P 8i 2.29 .
5 Si 2b 6 Si 2b 3.68 .
5 Si 2b 7 Ni 2a 5.21 .
5 Si 2b 8 Ni 2a 3.68 .
5 Si 2b 9 P 8i 4.36 .
5 Si 2b 10 P 8i 4.36 .
5 Si 2b 11 P 8i 2.27 .
5 Si 2b 12 P 8i 2.27 .
5 Si 2b 13 P 8i 2.27 .
5 Si 2b 14 P 8i 2.27 .
5 Si 2b 15 P 8i 4.36 .
5 Si 2b 16 P 8i 4.36 .
6 Si 2b 7 Ni 2a 3.68 .
6 Si 2b 8 Ni 2a 3.68 .
6 Si 2b 9 P 8i 4.26 .
6 Si 2b 10 P 8i 4.26 .
6 Si 2b 11 P 8i 4.26 .
6 Si 2b 12 P 8i 4.26 .
6 Si 2b 13 P 8i 2.29 .
6 Si 2b 14 P 8i 2.29 .
6 Si 2b 15 P 8i 2.29 .
6 Si 2b 16 P 8i 2.29 .
7 Ni 2a 8 Ni 2a 6.38 .
7 Ni 2a 9 P 8i 2.17 .
7 Ni 2a 10 P 8i 2.17 .
7 Ni 2a 11 P 8i 4.41 .
7 Ni 2a 12 P 8i 4.41 .
7 Ni 2a 13 P 8i 4.41 .
7 Ni 2a 14 P 8i 4.41 .
7 Ni 2a 15 P 8i 2.17 .
7 Ni 2a 16 P 8i 2.17 .
8 Ni 2a 9 P 8i 4.41 .
8 Ni 2a 10 P 8i 4.41 .
8 Ni 2a 11 P 8i 2.17 .
8 Ni 2a 12 P 8i 2.17 .
8 Ni 2a 13 P 8i 2.17 .
8 Ni 2a 14 P 8i 2.17 .
8 Ni 2a 15 P 8i 4.41 .
8 Ni 2a 16 P 8i 4.41 .
9 P 8i 10 P 8i 3.56 .
9 P 8i 11 P 8i 3.78 .
9 P 8i 12 P 8i 3.78 .
9 P 8i 13 P 8i 6.38 .
9 P 8i 14 P 8i 5.22 .
9 P 8i 15 P 8i 3.53 .
9 P 8i 16 P 8i 3.53 .
10 P 8i 11 P 8i 3.78 .
10 P 8i 12 P 8i 3.78 .
10 P 8i 13 P 8i 5.22 .
10 P 8i 14 P 8i 6.38 .
10 P 8i 15 P 8i 3.53 .
10 P 8i 16 P 8i 3.53 .
11 P 8i 12 P 8i 3.56 .
11 P 8i 13 P 8i 3.53 .
11 P 8i 14 P 8i 3.53 .
11 P 8i 15 P 8i 6.38 .
11 P 8i 16 P 8i 5.22 .
12 P 8i 13 P 8i 3.53 .
12 P 8i 14 P 8i 3.53 .
12 P 8i 15 P 8i 5.22 .
12 P 8i 16 P 8i 6.38 .
13 P 8i 14 P 8i 3.56 .
13 P 8i 15 P 8i 3.78 .
13 P 8i 16 P 8i 3.78 .
14 P 8i 15 P 8i 3.78 .
14 P 8i 16 P 8i 3.78 .
15 P 8i 16 P 8i 3.56 .
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-8311
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