Material:

Zr2Ni12P7

ID:

MMD-3373

Explore database:

Compounds with the same formula: Zr2Ni12P7 (1 entry found)
Compounds with the same elements: Zr-Ni-P (10 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

Zr2Ni12P7

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)

8.9991

b (Å)

8.9991

c (Å)

3.5874

α (deg.)

90.000

β (deg.)

90.000

γ (deg.)

120.000

Volume (Å3)

251.597

Density (g/cm3)

7.284

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

-737.4 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: Zr2Ni12P7

1 entry found

Compounds with the same elements: Zr-Ni-P

10 entries found

Binary compounds in Zr-Ni system

13 entries found

Binary compounds in Zr-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 Zr 1a 0.000000 0.000000 0.000000 -0.00 . .
2 Zr 1d 0.333333 0.666667 0.500000 0.00 . .
3 Ni 3j 0.294233 0.394160 0.000000 0.00 . .
4 Ni 3j 0.885676 0.461547 0.500000 0.00 . .
5 Ni 3j 0.099927 0.705767 0.000000 0.00 . .
6 Ni 3k 0.538453 0.424130 0.500000 0.00 . .
7 Ni 3k 0.390004 0.175551 0.000000 -0.00 . .
8 Ni 3k 0.785547 0.609996 0.000000 -0.00 . .
9 Ni 3j 0.824449 0.214453 0.000000 -0.00 . .
10 Ni 3j 0.231969 0.945483 0.500000 0.00 . .
11 Ni 3j 0.054517 0.286486 0.500000 0.00 . .
12 Ni 3k 0.713514 0.768031 0.500000 0.00 . .
13 Ni 3k 0.575870 0.114324 0.500000 0.00 . .
14 Ni 3k 0.605840 0.900073 0.000000 0.00 . .
15 P 1e 0.666667 0.333333 0.000000 0.00 . .
16 P 3j 0.079516 0.452599 0.000000 0.00 . .
17 P 3j 0.255824 0.213462 0.500000 0.00 . .
18 P 3j 0.786538 0.042362 0.500000 0.00 . .
19 P 3k 0.957638 0.744176 0.500000 0.00 . .
20 P 3k 0.547401 0.626917 0.000000 0.00 . .
21 P 3k 0.373083 0.920484 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 Zr 1a 2 Zr 1d 5.50 .
1 Zr 1a 3 Ni 3j 3.19 .
1 Zr 1a 4 Ni 3j 4.77 .
1 Zr 1a 5 Ni 3j 3.19 .
1 Zr 1a 6 Ni 3k 4.77 .
1 Zr 1a 7 Ni 3k 3.04 .
1 Zr 1a 8 Ni 3k 3.04 .
1 Zr 1a 9 Ni 3j 3.04 .
1 Zr 1a 10 Ni 3j 2.97 .
1 Zr 1a 11 Ni 3j 2.97 .
1 Zr 1a 12 Ni 3k 2.97 .
1 Zr 1a 13 Ni 3k 4.77 .
1 Zr 1a 14 Ni 3k 3.19 .
1 Zr 1a 15 P 1e 5.20 .
1 Zr 1a 16 P 3j 3.77 .
1 Zr 1a 17 P 3j 2.79 .
1 Zr 1a 18 P 3j 2.79 .
1 Zr 1a 19 P 3k 2.79 .
1 Zr 1a 20 P 3k 3.77 .
1 Zr 1a 21 P 3k 3.77 .
2 Zr 1d 3 Ni 3j 2.91 .
2 Zr 1d 4 Ni 3j 3.49 .
2 Zr 1d 5 Ni 3j 2.91 .
2 Zr 1d 6 Ni 3k 3.49 .
2 Zr 1d 7 Ni 3k 4.70 .
2 Zr 1d 8 Ni 3k 4.70 .
2 Zr 1d 9 Ni 3j 4.70 .
2 Zr 1d 10 Ni 3j 3.07 .
2 Zr 1d 11 Ni 3j 3.07 .
2 Zr 1d 12 Ni 3k 3.07 .
2 Zr 1d 13 Ni 3k 3.49 .
2 Zr 1d 14 Ni 3k 2.91 .
2 Zr 1d 15 P 1e 5.50 .
2 Zr 1d 16 P 3j 2.78 .
2 Zr 1d 17 P 3j 3.78 .
2 Zr 1d 18 P 3j 3.78 .
2 Zr 1d 19 P 3k 3.78 .
2 Zr 1d 20 P 3k 2.78 .
2 Zr 1d 21 P 3k 2.78 .
3 Ni 3j 4 Ni 3j 4.40 .
3 Ni 3j 5 Ni 3j 3.98 .
3 Ni 3j 6 Ni 3k 2.74 .
3 Ni 3j 7 Ni 3k 2.51 .
3 Ni 3j 8 Ni 3k 3.84 .
3 Ni 3j 9 Ni 3j 3.69 .
3 Ni 3j 10 Ni 3j 4.19 .
3 Ni 3j 11 Ni 3j 2.59 .
3 Ni 3j 12 Ni 3k 4.01 .
3 Ni 3j 13 Ni 3k 4.73 .
3 Ni 3j 14 Ni 3k 3.98 .
3 Ni 3j 15 P 1e 3.66 .
3 Ni 3j 16 P 3j 2.24 .
3 Ni 3j 17 P 3j 2.33 .
3 Ni 3j 18 P 3j 4.43 .
3 Ni 3j 19 P 3k 5.37 .
3 Ni 3j 20 P 3k 2.19 .
3 Ni 3j 21 P 3k 4.42 .
4 Ni 3j 5 Ni 3j 2.74 .
4 Ni 3j 6 Ni 3k 2.97 .
4 Ni 3j 7 Ni 3k 4.27 .
4 Ni 3j 8 Ni 3k 2.65 .
4 Ni 3j 9 Ni 3j 2.69 .
4 Ni 3j 10 Ni 3j 3.89 .
4 Ni 3j 11 Ni 3j 2.68 .
4 Ni 3j 12 Ni 3k 3.78 .
4 Ni 3j 13 Ni 3k 2.97 .
4 Ni 3j 14 Ni 3k 4.73 .
4 Ni 3j 15 P 1e 2.48 .
4 Ni 3j 16 P 3j 2.53 .
4 Ni 3j 17 P 3j 4.85 .
4 Ni 3j 18 P 3j 3.41 .
4 Ni 3j 19 P 3k 2.29 .
4 Ni 3j 20 P 3k 4.39 .
4 Ni 3j 21 P 3k 4.63 .
5 Ni 3j 6 Ni 3k 4.73 .
5 Ni 3j 7 Ni 3k 3.69 .
5 Ni 3j 8 Ni 3k 2.51 .
5 Ni 3j 9 Ni 3j 3.84 .
5 Ni 3j 10 Ni 3j 2.59 .
5 Ni 3j 11 Ni 3j 4.01 .
5 Ni 3j 12 Ni 3k 4.19 .
5 Ni 3j 13 Ni 3k 4.40 .
5 Ni 3j 14 Ni 3k 3.98 .
5 Ni 3j 15 P 1e 3.66 .
5 Ni 3j 16 P 3j 2.19 .
5 Ni 3j 17 P 3j 4.43 .
5 Ni 3j 18 P 3j 5.37 .
5 Ni 3j 19 P 3k 2.33 .
5 Ni 3j 20 P 3k 4.42 .
5 Ni 3j 21 P 3k 2.24 .
6 Ni 3k 7 Ni 3k 2.65 .
6 Ni 3k 8 Ni 3k 2.69 .
6 Ni 3k 9 Ni 3j 4.27 .
6 Ni 3k 10 Ni 3j 3.78 .
6 Ni 3k 11 Ni 3j 3.89 .
6 Ni 3k 12 Ni 3k 2.68 .
6 Ni 3k 13 Ni 3k 2.97 .
6 Ni 3k 14 Ni 3k 4.40 .
6 Ni 3k 15 P 1e 2.48 .
6 Ni 3k 16 P 3j 4.63 .
6 Ni 3k 17 P 3j 2.29 .
6 Ni 3k 18 P 3j 4.85 .
6 Ni 3k 19 P 3k 3.41 .
6 Ni 3k 20 P 3k 2.53 .
6 Ni 3k 21 P 3k 4.39 .
7 Ni 3k 8 Ni 3k 3.75 .
7 Ni 3k 9 Ni 3j 3.75 .
7 Ni 3k 10 Ni 3j 2.57 .
7 Ni 3k 11 Ni 3j 4.04 .
7 Ni 3k 12 Ni 3k 4.96 .
7 Ni 3k 13 Ni 3k 2.69 .
7 Ni 3k 14 Ni 3k 3.84 .
7 Ni 3k 15 P 1e 2.16 .
7 Ni 3k 16 P 3j 4.58 .
7 Ni 3k 17 P 3j 2.28 .
7 Ni 3k 18 P 3j 4.65 .
7 Ni 3k 19 P 3k 4.28 .
7 Ni 3k 20 P 3k 3.57 .
7 Ni 3k 21 P 3k 2.22 .
8 Ni 3k 9 Ni 3j 3.75 .
8 Ni 3k 10 Ni 3j 4.04 .
8 Ni 3k 11 Ni 3j 4.96 .
8 Ni 3k 12 Ni 3k 2.57 .
8 Ni 3k 13 Ni 3k 4.27 .
8 Ni 3k 14 Ni 3k 3.69 .
8 Ni 3k 15 P 1e 2.16 .
8 Ni 3k 16 P 3j 3.57 .
8 Ni 3k 17 P 3j 4.65 .
8 Ni 3k 18 P 3j 4.28 .
8 Ni 3k 19 P 3k 2.28 .
8 Ni 3k 20 P 3k 2.22 .
8 Ni 3k 21 P 3k 4.58 .
9 Ni 3j 10 Ni 3j 4.96 .
9 Ni 3j 11 Ni 3j 2.57 .
9 Ni 3j 12 Ni 3k 4.04 .
9 Ni 3j 13 Ni 3k 2.65 .
9 Ni 3j 14 Ni 3k 2.51 .
9 Ni 3j 15 P 1e 2.16 .
9 Ni 3j 16 P 3j 2.22 .
9 Ni 3j 17 P 3j 4.28 .
9 Ni 3j 18 P 3j 2.28 .
9 Ni 3j 19 P 3k 4.65 .
9 Ni 3j 20 P 3k 4.58 .
9 Ni 3j 21 P 3k 3.57 .
10 Ni 3j 11 Ni 3j 4.11 .
10 Ni 3j 12 Ni 3k 4.11 .
10 Ni 3j 13 Ni 3k 2.68 .
10 Ni 3j 14 Ni 3k 4.01 .
10 Ni 3j 15 P 1e 4.13 .
10 Ni 3j 16 P 3j 4.32 .
10 Ni 3j 17 P 3j 2.31 .
10 Ni 3j 18 P 3j 4.51 .
10 Ni 3j 19 P 3k 2.21 .
10 Ni 3j 20 P 3k 5.26 .
10 Ni 3j 21 P 3k 2.27 .
11 Ni 3j 12 Ni 3k 4.11 .
11 Ni 3j 13 Ni 3k 3.78 .
11 Ni 3j 14 Ni 3k 4.19 .
11 Ni 3j 15 P 1e 4.13 .
11 Ni 3j 16 P 3j 2.27 .
11 Ni 3j 17 P 3j 2.21 .
11 Ni 3j 18 P 3j 2.31 .
11 Ni 3j 19 P 3k 4.51 .
11 Ni 3j 20 P 3k 4.32 .
11 Ni 3j 21 P 3k 5.26 .
12 Ni 3k 13 Ni 3k 3.89 .
12 Ni 3k 14 Ni 3k 2.59 .
12 Ni 3k 15 P 1e 4.13 .
12 Ni 3k 16 P 3j 5.26 .
12 Ni 3k 17 P 3j 4.51 .
12 Ni 3k 18 P 3j 2.21 .
12 Ni 3k 19 P 3k 2.31 .
12 Ni 3k 20 P 3k 2.27 .
12 Ni 3k 21 P 3k 4.32 .
13 Ni 3k 14 Ni 3k 2.74 .
13 Ni 3k 15 P 1e 2.48 .
13 Ni 3k 16 P 3j 4.39 .
13 Ni 3k 17 P 3j 3.41 .
13 Ni 3k 18 P 3j 2.29 .
13 Ni 3k 19 P 3k 4.85 .
13 Ni 3k 20 P 3k 4.63 .
13 Ni 3k 21 P 3k 2.53 .
14 Ni 3k 15 P 1e 3.66 .
14 Ni 3k 16 P 3j 4.42 .
14 Ni 3k 17 P 3j 5.37 .
14 Ni 3k 18 P 3j 2.33 .
14 Ni 3k 19 P 3k 4.43 .
14 Ni 3k 20 P 3k 2.24 .
14 Ni 3k 21 P 3k 2.19 .
15 P 1e 16 P 3j 3.31 .
15 P 1e 17 P 3j 3.75 .
15 P 1e 18 P 3j 3.75 .
15 P 1e 19 P 3k 3.75 .
15 P 1e 20 P 3k 3.31 .
15 P 1e 21 P 3k 3.31 .
16 P 3j 17 P 3j 3.71 .
16 P 3j 18 P 3j 3.75 .
16 P 3j 19 P 3k 3.77 .
16 P 3j 20 P 3k 3.69 .
16 P 3j 21 P 3k 3.69 .
17 P 3j 18 P 3j 3.70 .
17 P 3j 19 P 3k 3.70 .
17 P 3j 20 P 3k 3.77 .
17 P 3j 21 P 3k 3.75 .
18 P 3j 19 P 3k 3.70 .
18 P 3j 20 P 3k 3.71 .
18 P 3j 21 P 3k 3.77 .
19 P 3k 20 P 3k 3.75 .
19 P 3k 21 P 3k 3.71 .
20 P 3k 21 P 3k 3.69 .
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-18648
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