Material:

ScNiP

ID:

MMD-3092

Explore database:

Compounds with the same formula: ScNiP (2 entries found)
Compounds with the same elements: Sc-Ni-P (3 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

62

Hermann-Mauguin

Pnma

Hall

-P 2ac 2n

Point group

mmm

Structure data:

Normalized formula

ScNiP

The number of formula units per unit cell

4

The total number of atoms per unit cell

12

The number of inequivalent sites per unit cell

3

Structure search

MP

Lattice parameters:

a (Å)

6.3368

b (Å)

3.7374

c (Å)

7.0944

α (deg.)

90.000

β (deg.)

90.000

γ (deg.)

90.000

Volume (Å3)

168.017

Density (g/cm3)

5.322

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

-1207.9 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: ScNiP

2 entries found

Compounds with the same elements: Sc-Ni-P

3 entries found

Binary compounds in Sc-Ni system

7 entries found

Binary compounds in Sc-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 Sc 4c 0.750000 0.478788 0.815666 -0.00 . .
2 Sc 4c 0.250000 0.021212 0.315666 -0.00 . .
3 Sc 4c 0.750000 0.978788 0.684334 -0.00 . .
4 Sc 4c 0.250000 0.521212 0.184334 -0.00 . .
5 Ni 4c 0.250000 0.640195 0.560849 0.00 . .
6 Ni 4c 0.250000 0.140195 0.939151 0.00 . .
7 Ni 4c 0.750000 0.859805 0.060849 0.00 . .
8 Ni 4c 0.750000 0.359805 0.439151 0.00 . .
9 P 4c 0.250000 0.766178 0.881114 0.00 . .
10 P 4c 0.250000 0.266178 0.618886 0.00 . .
11 P 4c 0.750000 0.233822 0.118886 0.00 . .
12 P 4c 0.750000 0.733822 0.381114 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 Sc 4c 2 Sc 4c 5.05 .
1 Sc 4c 3 Sc 4c 2.09 .
1 Sc 4c 4 Sc 4c 4.11 .
1 Sc 4c 5 Ni 4c 3.70 .
1 Sc 4c 6 Ni 4c 3.52 .
1 Sc 4c 7 Ni 4c 2.25 .
1 Sc 4c 8 Ni 4c 2.71 .
1 Sc 4c 9 P 4c 3.38 .
1 Sc 4c 10 P 4c 3.55 .
1 Sc 4c 11 P 4c 2.34 .
1 Sc 4c 12 P 4c 3.23 .
2 Sc 4c 3 Sc 4c 4.11 .
2 Sc 4c 4 Sc 4c 2.09 .
2 Sc 4c 5 Ni 4c 2.25 .
2 Sc 4c 6 Ni 4c 2.71 .
2 Sc 4c 7 Ni 4c 3.70 .
2 Sc 4c 8 Ni 4c 3.52 .
2 Sc 4c 9 P 4c 3.23 .
2 Sc 4c 10 P 4c 2.34 .
2 Sc 4c 11 P 4c 3.55 .
2 Sc 4c 12 P 4c 3.38 .
3 Sc 4c 4 Sc 4c 5.05 .
3 Sc 4c 5 Ni 4c 3.52 .
3 Sc 4c 6 Ni 4c 3.70 .
3 Sc 4c 7 Ni 4c 2.71 .
3 Sc 4c 8 Ni 4c 2.25 .
3 Sc 4c 9 P 4c 3.55 .
3 Sc 4c 10 P 4c 3.38 .
3 Sc 4c 11 P 4c 3.23 .
3 Sc 4c 12 P 4c 2.34 .
4 Sc 4c 5 Ni 4c 2.71 .
4 Sc 4c 6 Ni 4c 2.25 .
4 Sc 4c 7 Ni 4c 3.52 .
4 Sc 4c 8 Ni 4c 3.70 .
4 Sc 4c 9 P 4c 2.34 .
4 Sc 4c 10 P 4c 3.23 .
4 Sc 4c 11 P 4c 3.38 .
4 Sc 4c 12 P 4c 3.55 .
5 Ni 4c 6 Ni 4c 3.27 .
5 Ni 4c 7 Ni 4c 4.83 .
5 Ni 4c 8 Ni 4c 3.45 .
5 Ni 4c 9 P 4c 2.32 .
5 Ni 4c 10 P 4c 1.46 .
5 Ni 4c 11 P 4c 4.71 .
5 Ni 4c 12 P 4c 3.43 .
6 Ni 4c 7 Ni 4c 3.45 .
6 Ni 4c 8 Ni 4c 4.83 .
6 Ni 4c 9 P 4c 1.46 .
6 Ni 4c 10 P 4c 2.32 .
6 Ni 4c 11 P 4c 3.43 .
6 Ni 4c 12 P 4c 4.71 .
7 Ni 4c 8 Ni 4c 3.27 .
7 Ni 4c 9 P 4c 3.43 .
7 Ni 4c 10 P 4c 4.71 .
7 Ni 4c 11 P 4c 1.46 .
7 Ni 4c 12 P 4c 2.32 .
8 Ni 4c 9 P 4c 4.71 .
8 Ni 4c 10 P 4c 3.43 .
8 Ni 4c 11 P 4c 2.32 .
8 Ni 4c 12 P 4c 1.46 .
9 P 4c 10 P 4c 2.64 .
9 P 4c 11 P 4c 3.99 .
9 P 4c 12 P 4c 4.76 .
10 P 4c 11 P 4c 4.76 .
10 P 4c 12 P 4c 3.99 .
11 P 4c 12 P 4c 2.64 .
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-10240
You can download and use the data of this database for your scientific work, provided that you express proper acknowledgements: