Material:

Ti2NiS4

ID:

MMD-3095

Explore database:

Compounds with the same formula: Ti2NiS4 (1 entry found)
Compounds with the same elements: Ti-Ni-S (4 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

monoclinic

Space group number

12

Hermann-Mauguin

C2/m

Hall

-C 2y

Point group

2/m

Structure data:

Normalized formula

Ti2NiS4

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

4

Structure search

MP

Lattice parameters:

a (Å)

12.7082

b (Å)

3.4119

c (Å)

5.8748

α (deg.)

90.000

β (deg.)

117.307

γ (deg.)

90.000

Volume (Å3)

226.342

Density (g/cm3)

4.148

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

-1159.4 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: Ti2NiS4

1 entry found

Compounds with the same elements: Ti-Ni-S

4 entries found

Binary compounds in Ti-Ni system

16 entries found

Binary compounds in Ti-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

0.01 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 Ti 4i 0.743090 0.000000 0.736501 -0.00 . .
2 Ti 4i 0.756910 0.500000 0.263499 -0.00 . .
3 Ti 4i 0.243090 0.500000 0.736501 -0.00 . .
4 Ti 4i 0.256910 0.000000 0.263499 -0.00 . .
5 Ni 2a 0.000000 0.000000 0.000000 0.01 . .
6 Ni 2a 0.500000 0.500000 -0.000000 0.01 . .
7 S 4i 0.882085 0.000000 0.553902 0.00 . .
8 S 4i 0.617915 0.500000 0.446098 0.00 . .
9 S 4i 0.623869 0.000000 0.962533 0.00 . .
10 S 4i 0.876131 0.500000 0.037467 0.00 . .
11 S 4i 0.382085 0.500000 0.553902 0.00 . .
12 S 4i 0.117915 0.000000 0.446098 0.00 . .
13 S 4i 0.123869 0.500000 0.962533 0.00 . .
14 S 4i 0.376131 0.000000 0.037467 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 Ti 4i 2 Ti 4i 3.33 .
1 Ti 4i 3 Ti 4i 6.58 .
1 Ti 4i 4 Ti 4i 5.49 .
1 Ti 4i 5 Ni 2a 2.90 .
1 Ti 4i 6 Ni 2a 4.35 .
1 Ti 4i 7 S 4i 2.45 .
1 Ti 4i 8 S 4i 2.42 .
1 Ti 4i 9 S 4i 2.43 .
1 Ti 4i 10 S 4i 2.48 .
1 Ti 4i 11 S 4i 4.54 .
1 Ti 4i 12 S 4i 4.67 .
1 Ti 4i 13 S 4i 4.71 .
1 Ti 4i 14 S 4i 4.59 .
2 Ti 4i 3 Ti 4i 5.49 .
2 Ti 4i 4 Ti 4i 6.58 .
2 Ti 4i 5 Ni 2a 4.35 .
2 Ti 4i 6 Ni 2a 2.90 .
2 Ti 4i 7 S 4i 2.42 .
2 Ti 4i 8 S 4i 2.45 .
2 Ti 4i 9 S 4i 2.48 .
2 Ti 4i 10 S 4i 2.43 .
2 Ti 4i 11 S 4i 4.67 .
2 Ti 4i 12 S 4i 4.54 .
2 Ti 4i 13 S 4i 4.59 .
2 Ti 4i 14 S 4i 4.71 .
3 Ti 4i 4 Ti 4i 3.33 .
3 Ti 4i 5 Ni 2a 4.35 .
3 Ti 4i 6 Ni 2a 2.90 .
3 Ti 4i 7 S 4i 4.54 .
3 Ti 4i 8 S 4i 4.67 .
3 Ti 4i 9 S 4i 4.71 .
3 Ti 4i 10 S 4i 4.59 .
3 Ti 4i 11 S 4i 2.45 .
3 Ti 4i 12 S 4i 2.42 .
3 Ti 4i 13 S 4i 2.43 .
3 Ti 4i 14 S 4i 2.48 .
4 Ti 4i 5 Ni 2a 2.90 .
4 Ti 4i 6 Ni 2a 4.35 .
4 Ti 4i 7 S 4i 4.67 .
4 Ti 4i 8 S 4i 4.54 .
4 Ti 4i 9 S 4i 4.59 .
4 Ti 4i 10 S 4i 4.71 .
4 Ti 4i 11 S 4i 2.42 .
4 Ti 4i 12 S 4i 2.45 .
4 Ti 4i 13 S 4i 2.48 .
4 Ti 4i 14 S 4i 2.43 .
5 Ni 2a 6 Ni 2a 6.58 .
5 Ni 2a 7 S 4i 2.35 .
5 Ni 2a 8 S 4i 4.75 .
5 Ni 2a 9 S 4i 4.68 .
5 Ni 2a 10 S 4i 2.40 .
5 Ni 2a 11 S 4i 4.75 .
5 Ni 2a 12 S 4i 2.35 .
5 Ni 2a 13 S 4i 2.40 .
5 Ni 2a 14 S 4i 4.68 .
6 Ni 2a 7 S 4i 4.75 .
6 Ni 2a 8 S 4i 2.35 .
6 Ni 2a 9 S 4i 2.40 .
6 Ni 2a 10 S 4i 4.68 .
6 Ni 2a 11 S 4i 2.35 .
6 Ni 2a 12 S 4i 4.75 .
6 Ni 2a 13 S 4i 4.68 .
6 Ni 2a 14 S 4i 2.40 .
7 S 4i 8 S 4i 3.55 .
7 S 4i 9 S 4i 3.52 .
7 S 4i 10 S 4i 3.34 .
7 S 4i 11 S 4i 6.58 .
7 S 4i 12 S 4i 3.34 .
7 S 4i 13 S 4i 3.37 .
7 S 4i 14 S 4i 5.58 .
8 S 4i 9 S 4i 3.34 .
8 S 4i 10 S 4i 3.52 .
8 S 4i 11 S 4i 3.34 .
8 S 4i 12 S 4i 6.58 .
8 S 4i 13 S 4i 5.58 .
8 S 4i 14 S 4i 3.37 .
9 S 4i 10 S 4i 3.48 .
9 S 4i 11 S 4i 3.37 .
9 S 4i 12 S 4i 5.58 .
9 S 4i 13 S 4i 6.58 .
9 S 4i 14 S 4i 3.37 .
10 S 4i 11 S 4i 5.58 .
10 S 4i 12 S 4i 3.37 .
10 S 4i 13 S 4i 3.37 .
10 S 4i 14 S 4i 6.58 .
11 S 4i 12 S 4i 3.55 .
11 S 4i 13 S 4i 3.52 .
11 S 4i 14 S 4i 3.34 .
12 S 4i 13 S 4i 3.34 .
12 S 4i 14 S 4i 3.52 .
13 S 4i 14 S 4i 3.48 .
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-1025263
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