Material:

Zn(NiS2)2

ID:

MMD-3518

Explore database:

Compounds with the same formula: Zn(NiS2)2 (2 entries found)
Compounds with the same elements: Zn-Ni-S (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

triclinic

Space group number

2

Hermann-Mauguin

P-1

Hall

-P 1

Point group

-1

Structure data:

Normalized formula

Zn(NiS2)2

The number of formula units per unit cell

2

The total number of atoms per unit cell

14

The number of inequivalent sites per unit cell

10

Structure search

MP

Lattice parameters:

a (Å)

6.8512

b (Å)

6.8512

c (Å)

6.9029

α (deg.)

60.993

β (deg.)

60.362

γ (deg.)

60.495

Volume (Å3)

232.287

Density (g/cm3)

4.447

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

-288.0 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: Zn(NiS2)2

2 entries found

Compounds with the same elements: Zn-Ni-S

5 entries found

Binary compounds in Zn-Ni system

10 entries found

Binary compounds in Zn-S system

No entries found

Binary compounds in Ni-S system

25 entries found

Magnetic properties:

DFT calculations (details)

Magnetic ordering

Ferromagnetic

Total magnetic moment

0.02 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 Zn 1a 0.000000 0.000000 0.000000 0.00 . .
2 Zn 1g 0.000000 0.500000 0.500000 0.00 . .
3 Ni 1c 0.000000 0.500000 0.000000 0.00 . .
4 Ni 1d 0.500000 0.000000 0.000000 0.01 . .
5 Ni 1e 0.500000 0.500000 -0.000000 0.00 . .
6 Ni 1h 0.500000 0.500000 0.500000 0.00 . .
7 S 2i 0.249071 0.718095 0.787567 -0.00 . .
8 S 2i 0.243636 0.282157 0.751672 0.00 . .
9 S 2i 0.263742 0.268185 0.205277 0.00 . .
10 S 2i 0.292265 0.732777 0.239612 0.00 . .
11 S 2i 0.736258 0.731815 0.794723 0.00 . .
12 S 2i 0.756364 0.717843 0.248328 0.00 . .
13 S 2i 0.707735 0.267223 0.760388 0.00 . .
14 S 2i 0.750929 0.281905 0.212433 -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 Zn 1a 2 Zn 1g 3.49 .
1 Zn 1a 3 Ni 1c 3.43 .
1 Zn 1a 4 Ni 1d 3.43 .
1 Zn 1a 5 Ni 1e 3.45 .
1 Zn 1a 6 Ni 1h 4.86 .
1 Zn 1a 7 S 2i 2.41 .
1 Zn 1a 8 S 2i 2.57 .
1 Zn 1a 9 S 2i 4.12 .
1 Zn 1a 10 S 2i 2.61 .
1 Zn 1a 11 S 2i 4.12 .
1 Zn 1a 12 S 2i 2.57 .
1 Zn 1a 13 S 2i 2.61 .
1 Zn 1a 14 S 2i 2.41 .
2 Zn 1g 3 Ni 1c 3.45 .
2 Zn 1g 4 Ni 1d 4.86 .
2 Zn 1g 5 Ni 1e 3.46 .
2 Zn 1g 6 Ni 1h 3.43 .
2 Zn 1g 7 S 2i 4.05 .
2 Zn 1g 8 S 2i 2.44 .
2 Zn 1g 9 S 2i 2.57 .
2 Zn 1g 10 S 2i 2.57 .
2 Zn 1g 11 S 2i 2.57 .
2 Zn 1g 12 S 2i 2.44 .
2 Zn 1g 13 S 2i 2.57 .
2 Zn 1g 14 S 2i 4.05 .
3 Ni 1c 4 Ni 1d 3.45 .
3 Ni 1c 5 Ni 1e 3.43 .
3 Ni 1c 6 Ni 1h 3.46 .
3 Ni 1c 7 S 2i 2.28 .
3 Ni 1c 8 S 2i 2.27 .
3 Ni 1c 9 S 2i 2.31 .
3 Ni 1c 10 S 2i 3.97 .
3 Ni 1c 11 S 2i 2.31 .
3 Ni 1c 12 S 2i 2.27 .
3 Ni 1c 13 S 2i 3.97 .
3 Ni 1c 14 S 2i 2.28 .
4 Ni 1d 5 Ni 1e 3.43 .
4 Ni 1d 6 Ni 1h 3.49 .
4 Ni 1d 7 S 2i 4.06 .
4 Ni 1d 8 S 2i 2.49 .
4 Ni 1d 9 S 2i 2.31 .
4 Ni 1d 10 S 2i 2.33 .
4 Ni 1d 11 S 2i 2.31 .
4 Ni 1d 12 S 2i 2.49 .
4 Ni 1d 13 S 2i 2.33 .
4 Ni 1d 14 S 2i 4.06 .
5 Ni 1e 6 Ni 1h 3.45 .
5 Ni 1e 7 S 2i 2.28 .
5 Ni 1e 8 S 2i 4.04 .
5 Ni 1e 9 S 2i 2.29 .
5 Ni 1e 10 S 2i 2.30 .
5 Ni 1e 11 S 2i 2.29 .
5 Ni 1e 12 S 2i 4.04 .
5 Ni 1e 13 S 2i 2.30 .
5 Ni 1e 14 S 2i 2.28 .
6 Ni 1h 7 S 2i 2.47 .
6 Ni 1h 8 S 2i 2.32 .
6 Ni 1h 9 S 2i 4.01 .
6 Ni 1h 10 S 2i 2.31 .
6 Ni 1h 11 S 2i 4.01 .
6 Ni 1h 12 S 2i 2.32 .
6 Ni 1h 13 S 2i 2.31 .
6 Ni 1h 14 S 2i 2.47 .
7 S 2i 8 S 2i 3.13 .
7 S 2i 9 S 2i 3.03 .
7 S 2i 10 S 2i 3.33 .
7 S 2i 11 S 2i 3.41 .
7 S 2i 12 S 2i 3.30 .
7 S 2i 13 S 2i 3.14 .
7 S 2i 14 S 2i 4.55 .
8 S 2i 9 S 2i 3.16 .
8 S 2i 10 S 2i 3.38 .
8 S 2i 11 S 2i 3.31 .
8 S 2i 12 S 2i 4.54 .
8 S 2i 13 S 2i 3.16 .
8 S 2i 14 S 2i 3.30 .
9 S 2i 10 S 2i 3.41 .
9 S 2i 11 S 2i 4.57 .
9 S 2i 12 S 2i 3.31 .
9 S 2i 13 S 2i 3.07 .
9 S 2i 14 S 2i 3.41 .
10 S 2i 11 S 2i 3.07 .
10 S 2i 12 S 2i 3.16 .
10 S 2i 13 S 2i 4.60 .
10 S 2i 14 S 2i 3.14 .
11 S 2i 12 S 2i 3.16 .
11 S 2i 13 S 2i 3.41 .
11 S 2i 14 S 2i 3.03 .
12 S 2i 13 S 2i 3.38 .
12 S 2i 14 S 2i 3.13 .
13 S 2i 14 S 2i 3.33 .
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: mvc-16786
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