Material:

Y2Ni12P7

ID:

MMD-3156

Explore database:

Compounds with the same formula: Y2Ni12P7 (1 entry 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

174

Hermann-Mauguin

P-6

Hall

P -6

Point group

-6

Structure data:

Normalized formula

Y2Ni12P7

The number of formula units per unit cell

1

The total number of atoms per unit cell

21

The number of inequivalent sites per unit cell

9

Structure search

MP

Lattice parameters:

a (Å)

9.0563

b (Å)

9.0563

c (Å)

3.6913

α (deg.)

90.000

β (deg.)

90.000

γ (deg.)

120.000

Volume (Å3)

262.193

Density (g/cm3)

6.960

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

-770.1 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: Y2Ni12P7

1 entry 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

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 Y 1a 0.000000 0.000000 0.000000 0.00 . .
2 Y 1f 0.666667 0.333333 0.500000 0.00 . .
3 Ni 3j 0.393397 0.293206 0.000000 0.00 . .
4 Ni 3j 0.899809 0.606603 0.000000 0.00 . .
5 Ni 3j 0.706794 0.100191 0.000000 0.00 . .
6 Ni 3j 0.607002 0.788959 0.000000 -0.00 . .
7 Ni 3j 0.181957 0.392998 0.000000 -0.00 . .
8 Ni 3j 0.211041 0.818043 0.000000 -0.00 . .
9 Ni 3k 0.764016 0.715518 0.500000 0.00 . .
10 Ni 3k 0.951502 0.235984 0.500000 0.00 . .
11 Ni 3k 0.284482 0.048498 0.500000 0.00 . .
12 Ni 3k 0.428140 0.544542 0.500000 -0.00 . .
13 Ni 3k 0.116402 0.571860 0.500000 -0.00 . .
14 Ni 3k 0.455458 0.883598 0.500000 -0.00 . .
15 P 3j 0.627294 0.553817 0.000000 0.00 . .
16 P 3j 0.926523 0.372706 0.000000 0.00 . .
17 P 3j 0.446183 0.073477 0.000000 0.00 . .
18 P 3k 0.737811 0.960913 0.500000 0.00 . .
19 P 3k 0.223103 0.262189 0.500000 0.00 . .
20 P 3k 0.039087 0.776897 0.500000 0.00 . .
21 P 1c 0.333333 0.666667 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 Y 1a 2 Y 1f 5.54 .
1 Y 1a 3 Ni 3j 3.21 .
1 Y 1a 4 Ni 3j 3.21 .
1 Y 1a 5 Ni 3j 3.21 .
1 Y 1a 6 Ni 3j 3.09 .
1 Y 1a 7 Ni 3j 3.09 .
1 Y 1a 8 Ni 3j 3.09 .
1 Y 1a 9 Ni 3k 3.02 .
1 Y 1a 10 Ni 3k 3.02 .
1 Y 1a 11 Ni 3k 3.02 .
1 Y 1a 12 Ni 3k 4.86 .
1 Y 1a 13 Ni 3k 4.86 .
1 Y 1a 14 Ni 3k 4.86 .
1 Y 1a 15 P 3j 3.75 .
1 Y 1a 16 P 3j 3.75 .
1 Y 1a 17 P 3j 3.75 .
1 Y 1a 18 P 3k 2.89 .
1 Y 1a 19 P 3k 2.89 .
1 Y 1a 20 P 3k 2.89 .
1 Y 1a 21 P 1c 5.23 .
2 Y 1f 3 Ni 3j 2.96 .
2 Y 1f 4 Ni 3j 2.96 .
2 Y 1f 5 Ni 3j 2.96 .
2 Y 1f 6 Ni 3j 4.79 .
2 Y 1f 7 Ni 3j 4.79 .
2 Y 1f 8 Ni 3j 4.79 .
2 Y 1f 9 Ni 3k 3.12 .
2 Y 1f 10 Ni 3k 3.12 .
2 Y 1f 11 Ni 3k 3.12 .
2 Y 1f 12 Ni 3k 3.53 .
2 Y 1f 13 Ni 3k 3.53 .
2 Y 1f 14 Ni 3k 3.53 .
2 Y 1f 15 P 3j 2.87 .
2 Y 1f 16 P 3j 2.87 .
2 Y 1f 17 P 3j 2.87 .
2 Y 1f 18 P 3k 3.74 .
2 Y 1f 19 P 3k 3.74 .
2 Y 1f 20 P 3k 3.74 .
2 Y 1f 21 P 1c 5.54 .
3 Ni 3j 4 Ni 3j 4.01 .
3 Ni 3j 5 Ni 3j 4.01 .
3 Ni 3j 6 Ni 3j 3.90 .
3 Ni 3j 7 Ni 3j 2.49 .
3 Ni 3j 8 Ni 3j 3.76 .
3 Ni 3j 9 Ni 3k 4.06 .
3 Ni 3j 10 Ni 3k 4.20 .
3 Ni 3j 11 Ni 3k 2.67 .
3 Ni 3j 12 Ni 3k 2.82 .
3 Ni 3j 13 Ni 3k 4.73 .
3 Ni 3j 14 Ni 3k 4.42 .
3 Ni 3j 15 P 3j 2.25 .
3 Ni 3j 16 P 3j 4.51 .
3 Ni 3j 17 P 3j 2.27 .
3 Ni 3j 18 P 3k 5.46 .
3 Ni 3j 19 P 3k 2.33 .
3 Ni 3j 20 P 3k 4.53 .
3 Ni 3j 21 P 1c 3.68 .
4 Ni 3j 5 Ni 3j 4.01 .
4 Ni 3j 6 Ni 3j 3.76 .
4 Ni 3j 7 Ni 3j 3.90 .
4 Ni 3j 8 Ni 3j 2.49 .
4 Ni 3j 9 Ni 3k 2.67 .
4 Ni 3j 10 Ni 3k 4.06 .
4 Ni 3j 11 Ni 3k 4.20 .
4 Ni 3j 12 Ni 3k 4.42 .
4 Ni 3j 13 Ni 3k 2.82 .
4 Ni 3j 14 Ni 3k 4.73 .
4 Ni 3j 15 P 3j 2.27 .
4 Ni 3j 16 P 3j 2.25 .
4 Ni 3j 17 P 3j 4.51 .
4 Ni 3j 18 P 3k 4.53 .
4 Ni 3j 19 P 3k 5.46 .
4 Ni 3j 20 P 3k 2.33 .
4 Ni 3j 21 P 1c 3.68 .
5 Ni 3j 6 Ni 3j 2.49 .
5 Ni 3j 7 Ni 3j 3.76 .
5 Ni 3j 8 Ni 3j 3.90 .
5 Ni 3j 9 Ni 3k 4.20 .
5 Ni 3j 10 Ni 3k 2.67 .
5 Ni 3j 11 Ni 3k 4.06 .
5 Ni 3j 12 Ni 3k 4.73 .
5 Ni 3j 13 Ni 3k 4.42 .
5 Ni 3j 14 Ni 3k 2.82 .
5 Ni 3j 15 P 3j 4.51 .
5 Ni 3j 16 P 3j 2.27 .
5 Ni 3j 17 P 3j 2.25 .
5 Ni 3j 18 P 3k 2.33 .
5 Ni 3j 19 P 3k 4.53 .
5 Ni 3j 20 P 3k 5.46 .
5 Ni 3j 21 P 1c 3.68 .
6 Ni 3j 7 Ni 3j 3.72 .
6 Ni 3j 8 Ni 3j 3.72 .
6 Ni 3j 9 Ni 3k 2.61 .
6 Ni 3j 10 Ni 3k 4.11 .
6 Ni 3j 11 Ni 3k 4.93 .
6 Ni 3j 12 Ni 3k 2.71 .
6 Ni 3j 13 Ni 3k 4.28 .
6 Ni 3j 14 Ni 3k 2.68 .
6 Ni 3j 15 P 3j 2.23 .
6 Ni 3j 16 P 3j 4.59 .
6 Ni 3j 17 P 3j 3.54 .
6 Ni 3j 18 P 3k 2.32 .
6 Ni 3j 19 P 3k 4.65 .
6 Ni 3j 20 P 3k 4.38 .
6 Ni 3j 21 P 1c 2.15 .
7 Ni 3j 8 Ni 3j 3.72 .
7 Ni 3j 9 Ni 3k 4.93 .
7 Ni 3j 10 Ni 3k 2.61 .
7 Ni 3j 11 Ni 3k 4.11 .
7 Ni 3j 12 Ni 3k 2.68 .
7 Ni 3j 13 Ni 3k 2.71 .
7 Ni 3j 14 Ni 3k 4.28 .
7 Ni 3j 15 P 3j 3.54 .
7 Ni 3j 16 P 3j 2.23 .
7 Ni 3j 17 P 3j 4.59 .
7 Ni 3j 18 P 3k 4.38 .
7 Ni 3j 19 P 3k 2.32 .
7 Ni 3j 20 P 3k 4.65 .
7 Ni 3j 21 P 1c 2.15 .
8 Ni 3j 9 Ni 3k 4.11 .
8 Ni 3j 10 Ni 3k 4.93 .
8 Ni 3j 11 Ni 3k 2.61 .
8 Ni 3j 12 Ni 3k 4.28 .
8 Ni 3j 13 Ni 3k 2.68 .
8 Ni 3j 14 Ni 3k 2.71 .
8 Ni 3j 15 P 3j 4.59 .
8 Ni 3j 16 P 3j 3.54 .
8 Ni 3j 17 P 3j 2.23 .
8 Ni 3j 18 P 3k 4.65 .
8 Ni 3j 19 P 3k 4.38 .
8 Ni 3j 20 P 3k 2.32 .
8 Ni 3j 21 P 1c 2.15 .
9 Ni 3k 10 Ni 3k 4.13 .
9 Ni 3k 11 Ni 3k 4.13 .
9 Ni 3k 12 Ni 3k 2.63 .
9 Ni 3k 13 Ni 3k 4.00 .
9 Ni 3k 14 Ni 3k 3.79 .
9 Ni 3k 15 P 3j 2.30 .
9 Ni 3k 16 P 3j 4.45 .
9 Ni 3k 17 P 3j 5.36 .
9 Ni 3k 18 P 3k 2.35 .
9 Ni 3k 19 P 3k 4.55 .
9 Ni 3k 20 P 3k 2.26 .
9 Ni 3k 21 P 1c 4.13 .
10 Ni 3k 11 Ni 3k 4.13 .
10 Ni 3k 12 Ni 3k 3.79 .
10 Ni 3k 13 Ni 3k 2.63 .
10 Ni 3k 14 Ni 3k 4.00 .
10 Ni 3k 15 P 3j 5.36 .
10 Ni 3k 16 P 3j 2.30 .
10 Ni 3k 17 P 3j 4.45 .
10 Ni 3k 18 P 3k 2.26 .
10 Ni 3k 19 P 3k 2.35 .
10 Ni 3k 20 P 3k 4.55 .
10 Ni 3k 21 P 1c 4.13 .
11 Ni 3k 12 Ni 3k 4.00 .
11 Ni 3k 13 Ni 3k 3.79 .
11 Ni 3k 14 Ni 3k 2.63 .
11 Ni 3k 15 P 3j 4.45 .
11 Ni 3k 16 P 3j 5.36 .
11 Ni 3k 17 P 3j 2.30 .
11 Ni 3k 18 P 3k 4.55 .
11 Ni 3k 19 P 3k 2.26 .
11 Ni 3k 20 P 3k 2.35 .
11 Ni 3k 21 P 1c 4.13 .
12 Ni 3k 13 Ni 3k 2.95 .
12 Ni 3k 14 Ni 3k 2.95 .
12 Ni 3k 15 P 3j 2.55 .
12 Ni 3k 16 P 3j 4.40 .
12 Ni 3k 17 P 3j 4.73 .
12 Ni 3k 18 P 3k 3.39 .
12 Ni 3k 19 P 3k 2.29 .
12 Ni 3k 20 P 3k 4.84 .
12 Ni 3k 21 P 1c 2.51 .
13 Ni 3k 14 Ni 3k 2.95 .
13 Ni 3k 15 P 3j 4.73 .
13 Ni 3k 16 P 3j 2.55 .
13 Ni 3k 17 P 3j 4.40 .
13 Ni 3k 18 P 3k 4.84 .
13 Ni 3k 19 P 3k 3.39 .
13 Ni 3k 20 P 3k 2.29 .
13 Ni 3k 21 P 1c 2.51 .
14 Ni 3k 15 P 3j 4.40 .
14 Ni 3k 16 P 3j 4.73 .
14 Ni 3k 17 P 3j 2.55 .
14 Ni 3k 18 P 3k 2.29 .
14 Ni 3k 19 P 3k 4.84 .
14 Ni 3k 20 P 3k 3.39 .
14 Ni 3k 21 P 1c 2.51 .
15 P 3j 16 P 3j 3.81 .
15 P 3j 17 P 3j 3.81 .
15 P 3j 18 P 3k 3.78 .
15 P 3j 19 P 3k 3.76 .
15 P 3j 20 P 3k 3.72 .
15 P 3j 21 P 1c 3.29 .
16 P 3j 17 P 3j 3.81 .
16 P 3j 18 P 3k 3.72 .
16 P 3j 19 P 3k 3.78 .
16 P 3j 20 P 3k 3.76 .
16 P 3j 21 P 1c 3.29 .
17 P 3j 18 P 3k 3.76 .
17 P 3j 19 P 3k 3.72 .
17 P 3j 20 P 3k 3.78 .
17 P 3j 21 P 1c 3.29 .
18 P 3k 19 P 3k 3.84 .
18 P 3k 20 P 3k 3.84 .
18 P 3k 21 P 1c 3.76 .
19 P 3k 20 P 3k 3.84 .
19 P 3k 21 P 1c 3.76 .
20 P 3k 21 P 1c 3.76 .
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-1191078
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