Material:

YNiP

ID:

MMD-3129

Explore database:

Compounds with the same formula: YNiP (2 entries found)
Compounds with the same elements: Y-Ni-P (7 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

hexagonal

Space group number

194

Hermann-Mauguin

P6_3/mmc

Hall

-P 6c 2c

Point group

6/mmm

Structure data:

Normalized formula

YNiP

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

4

Structure search

MP

Lattice parameters:

a (Å)

3.9073

b (Å)

3.9073

c (Å)

15.5853

α (deg.)

90.000

β (deg.)

90.000

γ (deg.)

120.000

Volume (Å3)

206.061

Density (g/cm3)

5.756

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

-1234.4 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: YNiP

2 entries found

Compounds with the same elements: Y-Ni-P

7 entries found

Binary compounds in Y-Ni system

11 entries found

Binary compounds in Y-P system

No entries found

Binary compounds in Ni-P system

13 entries found

Magnetic properties:

DFT calculations (details)

Magnetic ordering

Ferromagnetic

Total magnetic moment

0.01 μB/cell

Averaged magnetic moment

0.00 μB/atom

Magnetic polarization, Js = μ0Ms

0.00 T (= 0.0 emu/cm3)
LMTO-GF calculations (details)

Curie temperature, TC

DFT calculations (details)

Magnetic easy axis

Magnetic hardness parameter, κ

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

index species w x y z m (μB) Esoc100 (meV) Esoc001 (meV)
1 Y 2a 0.000000 0.000000 0.500000 0.00 . .
2 Y 2a 0.000000 0.000000 0.000000 0.00 . .
3 Y 2b 0.000000 0.000000 0.250000 0.00 . .
4 Y 2b 0.000000 0.000000 0.750000 0.00 . .
5 Ni 4f 0.333333 0.666667 0.372501 -0.00 . .
6 Ni 4f 0.666667 0.333333 0.627499 -0.00 . .
7 Ni 4f 0.666667 0.333333 0.872501 -0.00 . .
8 Ni 4f 0.333333 0.666667 0.127499 -0.00 . .
9 P 4f 0.333333 0.666667 0.877989 -0.00 . .
10 P 4f 0.666667 0.333333 0.122011 -0.00 . .
11 P 4f 0.666667 0.333333 0.377989 -0.00 . .
12 P 4f 0.333333 0.666667 0.622011 -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 Y 2a 2 Y 2a 7.79 .
1 Y 2a 3 Y 2b 3.90 .
1 Y 2a 4 Y 2b 3.90 .
1 Y 2a 5 Ni 4f 3.01 .
1 Y 2a 6 Ni 4f 3.01 .
1 Y 2a 7 Ni 4f 6.23 .
1 Y 2a 8 Ni 4f 6.23 .
1 Y 2a 9 P 4f 6.31 .
1 Y 2a 10 P 4f 6.31 .
1 Y 2a 11 P 4f 2.95 .
1 Y 2a 12 P 4f 2.95 .
2 Y 2a 3 Y 2b 3.90 .
2 Y 2a 4 Y 2b 3.90 .
2 Y 2a 5 Ni 4f 6.23 .
2 Y 2a 6 Ni 4f 6.23 .
2 Y 2a 7 Ni 4f 3.01 .
2 Y 2a 8 Ni 4f 3.01 .
2 Y 2a 9 P 4f 2.95 .
2 Y 2a 10 P 4f 2.95 .
2 Y 2a 11 P 4f 6.31 .
2 Y 2a 12 P 4f 6.31 .
3 Y 2b 4 Y 2b 7.79 .
3 Y 2b 5 Ni 4f 2.96 .
3 Y 2b 6 Ni 4f 6.30 .
3 Y 2b 7 Ni 4f 6.30 .
3 Y 2b 8 Ni 4f 2.96 .
3 Y 2b 9 P 4f 6.22 .
3 Y 2b 10 P 4f 3.01 .
3 Y 2b 11 P 4f 3.01 .
3 Y 2b 12 P 4f 6.22 .
4 Y 2b 5 Ni 4f 6.30 .
4 Y 2b 6 Ni 4f 2.96 .
4 Y 2b 7 Ni 4f 2.96 .
4 Y 2b 8 Ni 4f 6.30 .
4 Y 2b 9 P 4f 3.01 .
4 Y 2b 10 P 4f 6.22 .
4 Y 2b 11 P 4f 6.22 .
4 Y 2b 12 P 4f 3.01 .
5 Ni 4f 6 Ni 4f 4.57 .
5 Ni 4f 7 Ni 4f 8.11 .
5 Ni 4f 8 Ni 4f 3.82 .
5 Ni 4f 9 P 4f 7.71 .
5 Ni 4f 10 P 4f 4.51 .
5 Ni 4f 11 P 4f 2.26 .
5 Ni 4f 12 P 4f 3.89 .
6 Ni 4f 7 Ni 4f 3.82 .
6 Ni 4f 8 Ni 4f 8.11 .
6 Ni 4f 9 P 4f 4.51 .
6 Ni 4f 10 P 4f 7.71 .
6 Ni 4f 11 P 4f 3.89 .
6 Ni 4f 12 P 4f 2.26 .
7 Ni 4f 8 Ni 4f 4.57 .
7 Ni 4f 9 P 4f 2.26 .
7 Ni 4f 10 P 4f 3.89 .
7 Ni 4f 11 P 4f 7.71 .
7 Ni 4f 12 P 4f 4.51 .
8 Ni 4f 9 P 4f 3.89 .
8 Ni 4f 10 P 4f 2.26 .
8 Ni 4f 11 P 4f 4.51 .
8 Ni 4f 12 P 4f 7.71 .
9 P 4f 10 P 4f 4.42 .
9 P 4f 11 P 4f 8.11 .
9 P 4f 12 P 4f 3.99 .
10 P 4f 11 P 4f 3.99 .
10 P 4f 12 P 4f 8.11 .
11 P 4f 12 P 4f 4.42 .
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-1102854
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