Material:

Ti4NiS8

ID:

MMD-3137

Explore database:

Compounds with the same formula: Ti4NiS8 (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

Ti4NiS8

The number of formula units per unit cell

2

The total number of atoms per unit cell

26

The number of inequivalent sites per unit cell

6

Structure search

MP

Lattice parameters:

a (Å)

11.3901

b (Å)

6.8317

c (Å)

8.1662

α (deg.)

90.000

β (deg.)

133.775

γ (deg.)

90.000

Volume (Å3)

458.832

Density (g/cm3)

3.667

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

-1233.5 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: Ti4NiS8

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 4h 0.000000 0.255392 0.500000 -0.00 . .
2 Ti 4h 0.500000 0.244608 0.500000 -0.00 . .
3 Ti 4h 0.260062 0.000000 0.005879 -0.00 . .
4 Ti 4h 0.239938 0.500000 0.994121 -0.00 . .
5 Ti 4i 0.500000 0.755392 0.500000 -0.00 . .
6 Ti 4i 0.000000 0.744608 0.500000 -0.00 . .
7 Ti 4i 0.760062 0.500000 0.005879 -0.00 . .
8 Ti 4i 0.739938 0.000000 0.994121 -0.00 . .
9 Ni 2a 0.000000 0.000000 0.000000 0.01 . .
10 Ni 2a 0.500000 0.500000 0.000000 0.01 . .
11 S 4i 0.963571 0.000000 0.673467 0.00 . .
12 S 4i 0.536429 0.500000 0.326533 0.00 . .
13 S 4i 0.954192 0.500000 0.665568 0.00 . .
14 S 4i 0.545808 0.000000 0.334432 0.00 . .
15 S 4i 0.794764 0.244636 0.833825 0.00 . .
16 S 4i 0.794764 0.755364 0.833825 0.00 . .
17 S 4i 0.705236 0.255364 0.166175 0.00 . .
18 S 4i 0.705236 0.744636 0.166175 0.00 . .
19 S 8j 0.463571 0.500000 0.673467 0.00 . .
20 S 8j 0.036429 0.000000 0.326533 0.00 . .
21 S 8j 0.454192 0.000000 0.665568 0.00 . .
22 S 8j 0.045808 0.500000 0.334432 0.00 . .
23 S 8j 0.294764 0.744636 0.833825 0.00 . .
24 S 8j 0.294764 0.255364 0.833825 0.00 . .
25 S 8j 0.205236 0.755364 0.166175 0.00 . .
26 S 8j 0.205236 0.244636 0.166175 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 4h 2 Ti 4h 5.70 .
1 Ti 4h 3 Ti 4h 3.46 .
1 Ti 4h 4 Ti 4h 3.36 .
1 Ti 4h 5 Ti 4i 6.64 .
1 Ti 4h 6 Ti 4i 3.34 .
1 Ti 4h 7 Ti 4i 3.36 .
1 Ti 4h 8 Ti 4i 3.46 .
1 Ti 4h 9 Ni 2a 4.44 .
1 Ti 4h 10 Ni 2a 4.44 .
1 Ti 4h 11 S 4i 2.46 .
1 Ti 4h 12 S 4i 4.73 .
1 Ti 4h 13 S 4i 2.42 .
1 Ti 4h 14 S 4i 4.69 .
1 Ti 4h 15 S 4i 4.18 .
1 Ti 4h 16 S 4i 5.40 .
1 Ti 4h 17 S 4i 2.46 .
1 Ti 4h 18 S 4i 4.15 .
1 Ti 4h 19 S 8j 4.73 .
1 Ti 4h 20 S 8j 2.46 .
1 Ti 4h 21 S 8j 4.69 .
1 Ti 4h 22 S 8j 2.42 .
1 Ti 4h 23 S 8j 4.15 .
1 Ti 4h 24 S 8j 2.46 .
1 Ti 4h 25 S 8j 5.40 .
1 Ti 4h 26 S 8j 4.18 .
2 Ti 4h 3 Ti 4h 3.36 .
2 Ti 4h 4 Ti 4h 3.46 .
2 Ti 4h 5 Ti 4i 3.34 .
2 Ti 4h 6 Ti 4i 6.64 .
2 Ti 4h 7 Ti 4i 3.46 .
2 Ti 4h 8 Ti 4i 3.36 .
2 Ti 4h 9 Ni 2a 4.44 .
2 Ti 4h 10 Ni 2a 4.44 .
2 Ti 4h 11 S 4i 4.73 .
2 Ti 4h 12 S 4i 2.46 .
2 Ti 4h 13 S 4i 4.69 .
2 Ti 4h 14 S 4i 2.42 .
2 Ti 4h 15 S 4i 2.46 .
2 Ti 4h 16 S 4i 4.15 .
2 Ti 4h 17 S 4i 4.18 .
2 Ti 4h 18 S 4i 5.40 .
2 Ti 4h 19 S 8j 2.46 .
2 Ti 4h 20 S 8j 4.73 .
2 Ti 4h 21 S 8j 2.42 .
2 Ti 4h 22 S 8j 4.69 .
2 Ti 4h 23 S 8j 5.40 .
2 Ti 4h 24 S 8j 4.18 .
2 Ti 4h 25 S 8j 4.15 .
2 Ti 4h 26 S 8j 2.46 .
3 Ti 4h 4 Ti 4h 3.42 .
3 Ti 4h 5 Ti 4i 3.36 .
3 Ti 4h 6 Ti 4i 3.46 .
3 Ti 4h 7 Ti 4i 6.64 .
3 Ti 4h 8 Ti 4i 5.53 .
3 Ti 4h 9 Ni 2a 2.93 .
3 Ti 4h 10 Ni 2a 4.40 .
3 Ti 4h 11 S 4i 2.47 .
3 Ti 4h 12 S 4i 4.13 .
3 Ti 4h 13 S 4i 4.26 .
3 Ti 4h 14 S 4i 2.39 .
3 Ti 4h 15 S 4i 4.75 .
3 Ti 4h 16 S 4i 4.75 .
3 Ti 4h 17 S 4i 4.61 .
3 Ti 4h 18 S 4i 4.61 .
3 Ti 4h 19 S 8j 5.41 .
3 Ti 4h 20 S 8j 4.21 .
3 Ti 4h 21 S 8j 4.17 .
3 Ti 4h 22 S 8j 5.40 .
3 Ti 4h 23 S 8j 2.44 .
3 Ti 4h 24 S 8j 2.44 .
3 Ti 4h 25 S 8j 2.46 .
3 Ti 4h 26 S 8j 2.46 .
4 Ti 4h 5 Ti 4i 3.46 .
4 Ti 4h 6 Ti 4i 3.36 .
4 Ti 4h 7 Ti 4i 5.53 .
4 Ti 4h 8 Ti 4i 6.64 .
4 Ti 4h 9 Ni 2a 4.40 .
4 Ti 4h 10 Ni 2a 2.93 .
4 Ti 4h 11 S 4i 4.13 .
4 Ti 4h 12 S 4i 2.47 .
4 Ti 4h 13 S 4i 2.39 .
4 Ti 4h 14 S 4i 4.26 .
4 Ti 4h 15 S 4i 4.61 .
4 Ti 4h 16 S 4i 4.61 .
4 Ti 4h 17 S 4i 4.75 .
4 Ti 4h 18 S 4i 4.75 .
4 Ti 4h 19 S 8j 4.21 .
4 Ti 4h 20 S 8j 5.41 .
4 Ti 4h 21 S 8j 5.40 .
4 Ti 4h 22 S 8j 4.17 .
4 Ti 4h 23 S 8j 2.46 .
4 Ti 4h 24 S 8j 2.46 .
4 Ti 4h 25 S 8j 2.44 .
4 Ti 4h 26 S 8j 2.44 .
5 Ti 4i 6 Ti 4i 5.70 .
5 Ti 4i 7 Ti 4i 3.46 .
5 Ti 4i 8 Ti 4i 3.36 .
5 Ti 4i 9 Ni 2a 4.44 .
5 Ti 4i 10 Ni 2a 4.44 .
5 Ti 4i 11 S 4i 4.73 .
5 Ti 4i 12 S 4i 2.46 .
5 Ti 4i 13 S 4i 4.69 .
5 Ti 4i 14 S 4i 2.42 .
5 Ti 4i 15 S 4i 4.15 .
5 Ti 4i 16 S 4i 2.46 .
5 Ti 4i 17 S 4i 5.40 .
5 Ti 4i 18 S 4i 4.18 .
5 Ti 4i 19 S 8j 2.46 .
5 Ti 4i 20 S 8j 4.73 .
5 Ti 4i 21 S 8j 2.42 .
5 Ti 4i 22 S 8j 4.69 .
5 Ti 4i 23 S 8j 4.18 .
5 Ti 4i 24 S 8j 5.40 .
5 Ti 4i 25 S 8j 2.46 .
5 Ti 4i 26 S 8j 4.15 .
6 Ti 4i 7 Ti 4i 3.36 .
6 Ti 4i 8 Ti 4i 3.46 .
6 Ti 4i 9 Ni 2a 4.44 .
6 Ti 4i 10 Ni 2a 4.44 .
6 Ti 4i 11 S 4i 2.46 .
6 Ti 4i 12 S 4i 4.73 .
6 Ti 4i 13 S 4i 2.42 .
6 Ti 4i 14 S 4i 4.69 .
6 Ti 4i 15 S 4i 5.40 .
6 Ti 4i 16 S 4i 4.18 .
6 Ti 4i 17 S 4i 4.15 .
6 Ti 4i 18 S 4i 2.46 .
6 Ti 4i 19 S 8j 4.73 .
6 Ti 4i 20 S 8j 2.46 .
6 Ti 4i 21 S 8j 4.69 .
6 Ti 4i 22 S 8j 2.42 .
6 Ti 4i 23 S 8j 2.46 .
6 Ti 4i 24 S 8j 4.15 .
6 Ti 4i 25 S 8j 4.18 .
6 Ti 4i 26 S 8j 5.40 .
7 Ti 4i 8 Ti 4i 3.42 .
7 Ti 4i 9 Ni 2a 4.40 .
7 Ti 4i 10 Ni 2a 2.93 .
7 Ti 4i 11 S 4i 5.41 .
7 Ti 4i 12 S 4i 4.21 .
7 Ti 4i 13 S 4i 4.17 .
7 Ti 4i 14 S 4i 5.40 .
7 Ti 4i 15 S 4i 2.44 .
7 Ti 4i 16 S 4i 2.44 .
7 Ti 4i 17 S 4i 2.46 .
7 Ti 4i 18 S 4i 2.46 .
7 Ti 4i 19 S 8j 2.47 .
7 Ti 4i 20 S 8j 4.13 .
7 Ti 4i 21 S 8j 4.26 .
7 Ti 4i 22 S 8j 2.39 .
7 Ti 4i 23 S 8j 4.75 .
7 Ti 4i 24 S 8j 4.75 .
7 Ti 4i 25 S 8j 4.61 .
7 Ti 4i 26 S 8j 4.61 .
8 Ti 4i 9 Ni 2a 2.93 .
8 Ti 4i 10 Ni 2a 4.40 .
8 Ti 4i 11 S 4i 4.21 .
8 Ti 4i 12 S 4i 5.41 .
8 Ti 4i 13 S 4i 5.40 .
8 Ti 4i 14 S 4i 4.17 .
8 Ti 4i 15 S 4i 2.46 .
8 Ti 4i 16 S 4i 2.46 .
8 Ti 4i 17 S 4i 2.44 .
8 Ti 4i 18 S 4i 2.44 .
8 Ti 4i 19 S 8j 4.13 .
8 Ti 4i 20 S 8j 2.47 .
8 Ti 4i 21 S 8j 2.39 .
8 Ti 4i 22 S 8j 4.26 .
8 Ti 4i 23 S 8j 4.61 .
8 Ti 4i 24 S 8j 4.61 .
8 Ti 4i 25 S 8j 4.75 .
8 Ti 4i 26 S 8j 4.75 .
9 Ni 2a 10 Ni 2a 6.64 .
9 Ni 2a 11 S 4i 2.40 .
9 Ni 2a 12 S 4i 5.44 .
9 Ni 2a 13 S 4i 4.17 .
9 Ni 2a 14 S 4i 4.17 .
9 Ni 2a 15 S 4i 2.39 .
9 Ni 2a 16 S 4i 2.39 .
9 Ni 2a 17 S 4i 4.74 .
9 Ni 2a 18 S 4i 4.74 .
9 Ni 2a 19 S 8j 5.44 .
9 Ni 2a 20 S 8j 2.40 .
9 Ni 2a 21 S 8j 4.17 .
9 Ni 2a 22 S 8j 4.17 .
9 Ni 2a 23 S 8j 4.74 .
9 Ni 2a 24 S 8j 4.74 .
9 Ni 2a 25 S 8j 2.39 .
9 Ni 2a 26 S 8j 2.39 .
10 Ni 2a 11 S 4i 5.44 .
10 Ni 2a 12 S 4i 2.40 .
10 Ni 2a 13 S 4i 4.17 .
10 Ni 2a 14 S 4i 4.17 .
10 Ni 2a 15 S 4i 4.74 .
10 Ni 2a 16 S 4i 4.74 .
10 Ni 2a 17 S 4i 2.39 .
10 Ni 2a 18 S 4i 2.39 .
10 Ni 2a 19 S 8j 2.40 .
10 Ni 2a 20 S 8j 5.44 .
10 Ni 2a 21 S 8j 4.17 .
10 Ni 2a 22 S 8j 4.17 .
10 Ni 2a 23 S 8j 2.39 .
10 Ni 2a 24 S 8j 2.39 .
10 Ni 2a 25 S 8j 4.74 .
10 Ni 2a 26 S 8j 4.74 .
11 S 4i 12 S 4i 4.93 .
11 S 4i 13 S 4i 3.42 .
11 S 4i 14 S 4i 3.48 .
11 S 4i 15 S 4i 3.42 .
11 S 4i 16 S 4i 3.42 .
11 S 4i 17 S 4i 3.46 .
11 S 4i 18 S 4i 3.46 .
11 S 4i 19 S 8j 6.64 .
11 S 4i 20 S 8j 3.46 .
11 S 4i 21 S 8j 5.63 .
11 S 4i 22 S 8j 4.88 .
11 S 4i 23 S 8j 3.49 .
11 S 4i 24 S 8j 3.49 .
11 S 4i 25 S 8j 3.35 .
11 S 4i 26 S 8j 3.35 .
12 S 4i 13 S 4i 3.48 .
12 S 4i 14 S 4i 3.42 .
12 S 4i 15 S 4i 3.46 .
12 S 4i 16 S 4i 3.46 .
12 S 4i 17 S 4i 3.42 .
12 S 4i 18 S 4i 3.42 .
12 S 4i 19 S 8j 3.46 .
12 S 4i 20 S 8j 6.64 .
12 S 4i 21 S 8j 4.88 .
12 S 4i 22 S 8j 5.63 .
12 S 4i 23 S 8j 3.35 .
12 S 4i 24 S 8j 3.35 .
12 S 4i 25 S 8j 3.49 .
12 S 4i 26 S 8j 3.49 .
13 S 4i 14 S 4i 4.82 .
13 S 4i 15 S 4i 3.42 .
13 S 4i 16 S 4i 3.42 .
13 S 4i 17 S 4i 3.39 .
13 S 4i 18 S 4i 3.39 .
13 S 4i 19 S 8j 5.63 .
13 S 4i 20 S 8j 4.88 .
13 S 4i 21 S 8j 6.64 .
13 S 4i 22 S 8j 3.51 .
13 S 4i 23 S 8j 3.51 .
13 S 4i 24 S 8j 3.51 .
13 S 4i 25 S 8j 3.43 .
13 S 4i 26 S 8j 3.43 .
14 S 4i 15 S 4i 3.39 .
14 S 4i 16 S 4i 3.39 .
14 S 4i 17 S 4i 3.42 .
14 S 4i 18 S 4i 3.42 .
14 S 4i 19 S 8j 4.88 .
14 S 4i 20 S 8j 5.63 .
14 S 4i 21 S 8j 3.51 .
14 S 4i 22 S 8j 6.64 .
14 S 4i 23 S 8j 3.43 .
14 S 4i 24 S 8j 3.43 .
14 S 4i 25 S 8j 3.51 .
14 S 4i 26 S 8j 3.51 .
15 S 4i 16 S 4i 3.34 .
15 S 4i 17 S 4i 3.50 .
15 S 4i 18 S 4i 4.89 .
15 S 4i 19 S 8j 3.49 .
15 S 4i 20 S 8j 3.35 .
15 S 4i 21 S 8j 3.51 .
15 S 4i 22 S 8j 3.43 .
15 S 4i 23 S 8j 6.64 .
15 S 4i 24 S 8j 5.70 .
15 S 4i 25 S 8j 4.78 .
15 S 4i 26 S 8j 3.42 .
16 S 4i 17 S 4i 4.89 .
16 S 4i 18 S 4i 3.50 .
16 S 4i 19 S 8j 3.49 .
16 S 4i 20 S 8j 3.35 .
16 S 4i 21 S 8j 3.51 .
16 S 4i 22 S 8j 3.43 .
16 S 4i 23 S 8j 5.70 .
16 S 4i 24 S 8j 6.64 .
16 S 4i 25 S 8j 3.42 .
16 S 4i 26 S 8j 4.78 .
17 S 4i 18 S 4i 3.34 .
17 S 4i 19 S 8j 3.35 .
17 S 4i 20 S 8j 3.49 .
17 S 4i 21 S 8j 3.43 .
17 S 4i 22 S 8j 3.51 .
17 S 4i 23 S 8j 4.78 .
17 S 4i 24 S 8j 3.42 .
17 S 4i 25 S 8j 6.64 .
17 S 4i 26 S 8j 5.70 .
18 S 4i 19 S 8j 3.35 .
18 S 4i 20 S 8j 3.49 .
18 S 4i 21 S 8j 3.43 .
18 S 4i 22 S 8j 3.51 .
18 S 4i 23 S 8j 3.42 .
18 S 4i 24 S 8j 4.78 .
18 S 4i 25 S 8j 5.70 .
18 S 4i 26 S 8j 6.64 .
19 S 8j 20 S 8j 4.93 .
19 S 8j 21 S 8j 3.42 .
19 S 8j 22 S 8j 3.48 .
19 S 8j 23 S 8j 3.42 .
19 S 8j 24 S 8j 3.42 .
19 S 8j 25 S 8j 3.46 .
19 S 8j 26 S 8j 3.46 .
20 S 8j 21 S 8j 3.48 .
20 S 8j 22 S 8j 3.42 .
20 S 8j 23 S 8j 3.46 .
20 S 8j 24 S 8j 3.46 .
20 S 8j 25 S 8j 3.42 .
20 S 8j 26 S 8j 3.42 .
21 S 8j 22 S 8j 4.82 .
21 S 8j 23 S 8j 3.42 .
21 S 8j 24 S 8j 3.42 .
21 S 8j 25 S 8j 3.39 .
21 S 8j 26 S 8j 3.39 .
22 S 8j 23 S 8j 3.39 .
22 S 8j 24 S 8j 3.39 .
22 S 8j 25 S 8j 3.42 .
22 S 8j 26 S 8j 3.42 .
23 S 8j 24 S 8j 3.34 .
23 S 8j 25 S 8j 3.50 .
23 S 8j 26 S 8j 4.89 .
24 S 8j 25 S 8j 4.89 .
24 S 8j 26 S 8j 3.50 .
25 S 8j 26 S 8j 3.34 .
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-1104366
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