Material:

Zr2NiS4

ID:

MMD-3220

Explore database:

Compounds with the same formula: Zr2NiS4 (1 entry found)
Compounds with the same elements: Zr-Ni-S (1 entry 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

monoclinic

Space group number

8

Hermann-Mauguin

Cm

Hall

C -2y

Point group

m

Structure data:

Normalized formula

Zr2NiS4

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

7

Structure search

MP

Lattice parameters:

a (Å)

13.3102

b (Å)

3.6913

c (Å)

6.3207

α (deg.)

90.000

β (deg.)

118.229

γ (deg.)

90.000

Volume (Å3)

273.614

Density (g/cm3)

4.484

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

-1376.6 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: Zr2NiS4

1 entry found

Compounds with the same elements: Zr-Ni-S

1 entry found

Binary compounds in Zr-Ni system

13 entries found

Binary compounds in Zr-S system

No entries found

Binary compounds in Ni-S system

25 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 2a 0.499225 0.000000 0.495664 -0.00 . .
2 Zr 2a 0.002692 0.000000 0.009090 -0.00 . .
3 Zr 2a 0.999225 0.500000 0.495664 -0.00 . .
4 Zr 2a 0.502692 0.500000 0.009090 -0.00 . .
5 Ni 2a 0.176003 0.500000 0.342714 0.00 . .
6 Ni 2a 0.676003 0.000000 0.342714 0.00 . .
7 S 2a 0.373833 0.000000 0.040835 0.00 . .
8 S 2a 0.372494 0.500000 0.536877 0.00 . .
9 S 2a 0.126754 0.500000 0.954502 0.00 . .
10 S 2a 0.131458 0.000000 0.469468 0.00 . .
11 S 2a 0.873833 0.500000 0.040835 0.00 . .
12 S 2a 0.872494 0.000000 0.536877 0.00 . .
13 S 2a 0.626754 0.000000 0.954502 0.00 . .
14 S 2a 0.631458 0.500000 0.469468 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 2a 2 Zr 2a 5.82 .
1 Zr 2a 3 Zr 2a 6.91 .
1 Zr 2a 4 Zr 2a 3.61 .
1 Zr 2a 5 Ni 2a 4.35 .
1 Zr 2a 6 Ni 2a 2.94 .
1 Zr 2a 7 S 2a 2.55 .
1 Zr 2a 8 S 2a 2.60 .
1 Zr 2a 9 S 2a 4.86 .
1 Zr 2a 10 S 2a 4.82 .
1 Zr 2a 11 S 2a 4.89 .
1 Zr 2a 12 S 2a 4.85 .
1 Zr 2a 13 S 2a 2.58 .
1 Zr 2a 14 S 2a 2.61 .
2 Zr 2a 3 Zr 2a 3.61 .
2 Zr 2a 4 Zr 2a 6.91 .
2 Zr 2a 5 Ni 2a 2.93 .
2 Zr 2a 6 Ni 2a 4.40 .
2 Zr 2a 7 S 2a 4.85 .
2 Zr 2a 8 S 2a 4.82 .
2 Zr 2a 9 S 2a 2.61 .
2 Zr 2a 10 S 2a 2.59 .
2 Zr 2a 11 S 2a 2.59 .
2 Zr 2a 12 S 2a 2.65 .
2 Zr 2a 13 S 2a 4.85 .
2 Zr 2a 14 S 2a 4.85 .
3 Zr 2a 4 Zr 2a 5.82 .
3 Zr 2a 5 Ni 2a 2.94 .
3 Zr 2a 6 Ni 2a 4.35 .
3 Zr 2a 7 S 2a 4.89 .
3 Zr 2a 8 S 2a 4.85 .
3 Zr 2a 9 S 2a 2.58 .
3 Zr 2a 10 S 2a 2.61 .
3 Zr 2a 11 S 2a 2.55 .
3 Zr 2a 12 S 2a 2.60 .
3 Zr 2a 13 S 2a 4.86 .
3 Zr 2a 14 S 2a 4.82 .
4 Zr 2a 5 Ni 2a 4.40 .
4 Zr 2a 6 Ni 2a 2.93 .
4 Zr 2a 7 S 2a 2.59 .
4 Zr 2a 8 S 2a 2.65 .
4 Zr 2a 9 S 2a 4.85 .
4 Zr 2a 10 S 2a 4.85 .
4 Zr 2a 11 S 2a 4.85 .
4 Zr 2a 12 S 2a 4.82 .
4 Zr 2a 13 S 2a 2.61 .
4 Zr 2a 14 S 2a 2.59 .
5 Ni 2a 6 Ni 2a 6.91 .
5 Ni 2a 7 S 2a 4.33 .
5 Ni 2a 8 S 2a 2.30 .
5 Ni 2a 9 S 2a 2.22 .
5 Ni 2a 10 S 2a 2.20 .
5 Ni 2a 11 S 2a 3.54 .
5 Ni 2a 12 S 2a 5.09 .
5 Ni 2a 13 S 2a 5.69 .
5 Ni 2a 14 S 2a 5.73 .
6 Ni 2a 7 S 2a 3.54 .
6 Ni 2a 8 S 2a 5.09 .
6 Ni 2a 9 S 2a 5.69 .
6 Ni 2a 10 S 2a 5.73 .
6 Ni 2a 11 S 2a 4.33 .
6 Ni 2a 12 S 2a 2.30 .
6 Ni 2a 13 S 2a 2.22 .
6 Ni 2a 14 S 2a 2.20 .
7 S 2a 8 S 2a 3.65 .
7 S 2a 9 S 2a 3.58 .
7 S 2a 10 S 2a 3.53 .
7 S 2a 11 S 2a 6.91 .
7 S 2a 12 S 2a 5.85 .
7 S 2a 13 S 2a 3.66 .
7 S 2a 14 S 2a 3.70 .
8 S 2a 9 S 2a 3.59 .
8 S 2a 10 S 2a 3.55 .
8 S 2a 11 S 2a 5.85 .
8 S 2a 12 S 2a 6.91 .
8 S 2a 13 S 2a 3.66 .
8 S 2a 14 S 2a 3.67 .
9 S 2a 10 S 2a 3.60 .
9 S 2a 11 S 2a 3.66 .
9 S 2a 12 S 2a 3.66 .
9 S 2a 13 S 2a 6.91 .
9 S 2a 14 S 2a 5.81 .
10 S 2a 11 S 2a 3.70 .
10 S 2a 12 S 2a 3.67 .
10 S 2a 13 S 2a 5.81 .
10 S 2a 14 S 2a 6.91 .
11 S 2a 12 S 2a 3.65 .
11 S 2a 13 S 2a 3.58 .
11 S 2a 14 S 2a 3.53 .
12 S 2a 13 S 2a 3.59 .
12 S 2a 14 S 2a 3.55 .
13 S 2a 14 S 2a 3.60 .
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-1215577
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