Material:

Si2NiP3

ID:

MMD-3391

Explore database:

Compounds with the same formula: Si2NiP3 (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

orthorhombic

Space group number

44

Hermann-Mauguin

Imm2

Hall

I 2 -2

Point group

mm2

Structure data:

Normalized formula

Si2NiP3

The number of formula units per unit cell

2

The total number of atoms per unit cell

12

The number of inequivalent sites per unit cell

4

Structure search

MP

Lattice parameters:

a (Å)

3.5172

b (Å)

11.1541

c (Å)

5.3275

α (deg.)

90.000

β (deg.)

90.000

γ (deg.)

90.000

Volume (Å3)

209.006

Density (g/cm3)

3.302

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

-272.0 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: Si2NiP3

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 0.257574 0.334793 -0.00 . .
2 Si 4d 0.000000 0.757574 0.165207 -0.00 . .
3 Si 4d 0.000000 0.757574 0.834793 -0.00 . .
4 Si 4d 0.500000 0.257574 0.665207 -0.00 . .
5 Ni 2b 0.500000 0.247648 0.000000 0.00 . .
6 Ni 2b 0.000000 0.747648 0.500000 0.00 . .
7 P 2a 0.000000 0.003820 0.000000 0.00 . .
8 P 2a 0.000000 0.988392 0.337905 0.00 . .
9 P 4d 0.500000 0.488392 0.162095 0.00 . .
10 P 4d 0.500000 0.503820 0.500000 0.00 . .
11 P 4d 0.500000 0.488392 0.837905 0.00 . .
12 P 4d 0.000000 0.988392 0.662095 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 5.92 .
1 Si 4d 3 Si 4d 6.43 .
1 Si 4d 4 Si 4d 1.76 .
1 Si 4d 5 Ni 2b 1.79 .
1 Si 4d 6 Ni 2b 5.81 .
1 Si 4d 7 P 2a 3.78 .
1 Si 4d 8 P 2a 3.48 .
1 Si 4d 9 P 4d 2.73 .
1 Si 4d 10 P 4d 2.88 .
1 Si 4d 11 P 4d 3.69 .
1 Si 4d 12 P 4d 3.89 .
2 Si 4d 3 Si 4d 1.76 .
2 Si 4d 4 Si 4d 6.43 .
2 Si 4d 5 Ni 2b 5.81 .
2 Si 4d 6 Ni 2b 1.79 .
2 Si 4d 7 P 2a 2.88 .
2 Si 4d 8 P 2a 2.73 .
2 Si 4d 9 P 4d 3.48 .
2 Si 4d 10 P 4d 3.78 .
2 Si 4d 11 P 4d 3.89 .
2 Si 4d 12 P 4d 3.69 .
3 Si 4d 4 Si 4d 5.92 .
3 Si 4d 5 Ni 2b 5.81 .
3 Si 4d 6 Ni 2b 1.79 .
3 Si 4d 7 P 2a 2.88 .
3 Si 4d 8 P 2a 3.69 .
3 Si 4d 9 P 4d 3.89 .
3 Si 4d 10 P 4d 3.78 .
3 Si 4d 11 P 4d 3.48 .
3 Si 4d 12 P 4d 2.73 .
4 Si 4d 5 Ni 2b 1.79 .
4 Si 4d 6 Ni 2b 5.81 .
4 Si 4d 7 P 2a 3.78 .
4 Si 4d 8 P 2a 3.89 .
4 Si 4d 9 P 4d 3.69 .
4 Si 4d 10 P 4d 2.88 .
4 Si 4d 11 P 4d 2.73 .
4 Si 4d 12 P 4d 3.48 .
5 Ni 2b 6 Ni 2b 6.43 .
5 Ni 2b 7 P 2a 3.24 .
5 Ni 2b 8 P 2a 3.83 .
5 Ni 2b 9 P 4d 2.82 .
5 Ni 2b 10 P 4d 3.91 .
5 Ni 2b 11 P 4d 2.82 .
5 Ni 2b 12 P 4d 3.83 .
6 Ni 2b 7 P 2a 3.91 .
6 Ni 2b 8 P 2a 2.82 .
6 Ni 2b 9 P 4d 3.83 .
6 Ni 2b 10 P 4d 3.24 .
6 Ni 2b 11 P 4d 3.83 .
6 Ni 2b 12 P 4d 2.82 .
7 P 2a 8 P 2a 1.81 .
7 P 2a 9 P 4d 5.75 .
7 P 2a 10 P 4d 6.43 .
7 P 2a 11 P 4d 5.75 .
7 P 2a 12 P 4d 1.81 .
8 P 2a 9 P 4d 5.92 .
8 P 2a 10 P 4d 5.75 .
8 P 2a 11 P 4d 6.43 .
8 P 2a 12 P 4d 1.73 .
9 P 4d 10 P 4d 1.81 .
9 P 4d 11 P 4d 1.73 .
9 P 4d 12 P 4d 6.43 .
10 P 4d 11 P 4d 1.81 .
10 P 4d 12 P 4d 5.75 .
11 P 4d 12 P 4d 5.92 .
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-28945
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