Material:

Ti4FeS8

ID:

MMD-2368

Explore database:

Compounds with the same formula: Ti4FeS8 (1 entry found)
Compounds with the same elements: Ti-Fe-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

Ti4FeS8

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)

11.1390

b (Å)

6.7819

c (Å)

8.0262

α (deg.)

90.000

β (deg.)

133.339

γ (deg.)

90.000

Volume (Å3)

440.981

Density (g/cm3)

3.794

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

-1229.9 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: Ti4FeS8

1 entry found

Compounds with the same elements: Ti-Fe-S

4 entries found

Binary compounds in Ti-Fe system

4 entries found

Binary compounds in Ti-S system

No entries found

Binary compounds in Fe-S system

45 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 Ti 4h 0.000000 0.739257 0.500000 -0.00 . .
2 Ti 4h 0.500000 0.760743 0.500000 -0.00 . .
3 Ti 4h 0.739504 0.000000 0.993899 0.00 . .
4 Ti 4h 0.760496 0.500000 0.006101 0.00 . .
5 Ti 4i 0.500000 0.239257 0.500000 -0.00 . .
6 Ti 4i 0.000000 0.260743 0.500000 -0.00 . .
7 Ti 4i 0.239504 0.500000 0.993899 0.00 . .
8 Ti 4i 0.260496 0.000000 0.006101 0.00 . .
9 Fe 2a 0.000000 0.000000 0.000000 0.00 . .
10 Fe 2a 0.500000 0.500000 0.000000 -0.00 . .
11 S 8j 0.199431 0.241777 0.165414 -0.00 . .
12 S 8j 0.300569 0.741777 0.834586 -0.00 . .
13 S 8j 0.300569 0.258223 0.834586 -0.00 . .
14 S 8j 0.199431 0.758223 0.165414 -0.00 . .
15 S 8j 0.050321 0.500000 0.334640 -0.00 . .
16 S 8j 0.449679 0.000000 0.665360 0.00 . .
17 S 8j 0.036473 0.000000 0.323134 -0.00 . .
18 S 8j 0.463527 0.500000 0.676866 0.00 . .
19 S 4i 0.699431 0.741777 0.165414 -0.00 . .
20 S 4i 0.800569 0.241777 0.834586 -0.00 . .
21 S 4i 0.800569 0.758223 0.834586 -0.00 . .
22 S 4i 0.699431 0.258223 0.165414 -0.00 . .
23 S 4i 0.550321 0.000000 0.334640 0.00 . .
24 S 4i 0.949679 0.500000 0.665360 -0.00 . .
25 S 4i 0.536473 0.500000 0.323134 0.00 . .
26 S 4i 0.963527 0.000000 0.676866 -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 5.57 .
1 Ti 4h 3 Ti 4h 3.45 .
1 Ti 4h 4 Ti 4h 3.31 .
1 Ti 4h 5 Ti 4i 6.52 .
1 Ti 4h 6 Ti 4i 3.25 .
1 Ti 4h 7 Ti 4i 3.31 .
1 Ti 4h 8 Ti 4i 3.45 .
1 Ti 4h 9 Fe 2a 4.39 .
1 Ti 4h 10 Fe 2a 4.37 .
1 Ti 4h 11 S 8j 5.34 .
1 Ti 4h 12 S 8j 2.47 .
1 Ti 4h 13 S 8j 4.09 .
1 Ti 4h 14 S 8j 4.15 .
1 Ti 4h 15 S 8j 2.39 .
1 Ti 4h 16 S 8j 4.57 .
1 Ti 4h 17 S 8j 2.47 .
1 Ti 4h 18 S 8j 4.61 .
1 Ti 4h 19 S 4i 2.47 .
1 Ti 4h 20 S 4i 5.34 .
1 Ti 4h 21 S 4i 4.15 .
1 Ti 4h 22 S 4i 4.09 .
1 Ti 4h 23 S 4i 4.57 .
1 Ti 4h 24 S 4i 2.39 .
1 Ti 4h 25 S 4i 4.61 .
1 Ti 4h 26 S 4i 2.47 .
2 Ti 4h 3 Ti 4h 3.31 .
2 Ti 4h 4 Ti 4h 3.45 .
2 Ti 4h 5 Ti 4i 3.25 .
2 Ti 4h 6 Ti 4i 6.52 .
2 Ti 4h 7 Ti 4i 3.45 .
2 Ti 4h 8 Ti 4i 3.31 .
2 Ti 4h 9 Fe 2a 4.37 .
2 Ti 4h 10 Fe 2a 4.39 .
2 Ti 4h 11 S 8j 4.09 .
2 Ti 4h 12 S 8j 4.15 .
2 Ti 4h 13 S 8j 5.34 .
2 Ti 4h 14 S 8j 2.47 .
2 Ti 4h 15 S 8j 4.57 .
2 Ti 4h 16 S 8j 2.39 .
2 Ti 4h 17 S 8j 4.61 .
2 Ti 4h 18 S 8j 2.47 .
2 Ti 4h 19 S 4i 4.15 .
2 Ti 4h 20 S 4i 4.09 .
2 Ti 4h 21 S 4i 2.47 .
2 Ti 4h 22 S 4i 5.34 .
2 Ti 4h 23 S 4i 2.39 .
2 Ti 4h 24 S 4i 4.57 .
2 Ti 4h 25 S 4i 2.47 .
2 Ti 4h 26 S 4i 4.61 .
3 Ti 4h 4 Ti 4h 3.40 .
3 Ti 4h 5 Ti 4i 3.31 .
3 Ti 4h 6 Ti 4i 3.45 .
3 Ti 4h 7 Ti 4i 6.52 .
3 Ti 4h 8 Ti 4i 5.40 .
3 Ti 4h 9 Fe 2a 2.87 .
3 Ti 4h 10 Fe 2a 4.34 .
3 Ti 4h 11 S 8j 4.60 .
3 Ti 4h 12 S 8j 4.47 .
3 Ti 4h 13 S 8j 4.47 .
3 Ti 4h 14 S 8j 4.60 .
3 Ti 4h 15 S 8j 4.24 .
3 Ti 4h 16 S 8j 2.39 .
3 Ti 4h 17 S 8j 2.43 .
3 Ti 4h 18 S 8j 4.08 .
3 Ti 4h 19 S 4i 2.45 .
3 Ti 4h 20 S 4i 2.45 .
3 Ti 4h 21 S 4i 2.45 .
3 Ti 4h 22 S 4i 2.45 .
3 Ti 4h 23 S 4i 4.14 .
3 Ti 4h 24 S 4i 5.36 .
3 Ti 4h 25 S 4i 5.37 .
3 Ti 4h 26 S 4i 4.18 .
4 Ti 4h 5 Ti 4i 3.45 .
4 Ti 4h 6 Ti 4i 3.31 .
4 Ti 4h 7 Ti 4i 5.40 .
4 Ti 4h 8 Ti 4i 6.52 .
4 Ti 4h 9 Fe 2a 4.34 .
4 Ti 4h 10 Fe 2a 2.87 .
4 Ti 4h 11 S 8j 4.47 .
4 Ti 4h 12 S 8j 4.60 .
4 Ti 4h 13 S 8j 4.60 .
4 Ti 4h 14 S 8j 4.47 .
4 Ti 4h 15 S 8j 2.39 .
4 Ti 4h 16 S 8j 4.24 .
4 Ti 4h 17 S 8j 4.08 .
4 Ti 4h 18 S 8j 2.43 .
4 Ti 4h 19 S 4i 2.45 .
4 Ti 4h 20 S 4i 2.45 .
4 Ti 4h 21 S 4i 2.45 .
4 Ti 4h 22 S 4i 2.45 .
4 Ti 4h 23 S 4i 5.36 .
4 Ti 4h 24 S 4i 4.14 .
4 Ti 4h 25 S 4i 4.18 .
4 Ti 4h 26 S 4i 5.37 .
5 Ti 4i 6 Ti 4i 5.57 .
5 Ti 4i 7 Ti 4i 3.45 .
5 Ti 4i 8 Ti 4i 3.31 .
5 Ti 4i 9 Fe 2a 4.37 .
5 Ti 4i 10 Fe 2a 4.39 .
5 Ti 4i 11 S 8j 2.47 .
5 Ti 4i 12 S 8j 5.34 .
5 Ti 4i 13 S 8j 4.15 .
5 Ti 4i 14 S 8j 4.09 .
5 Ti 4i 15 S 8j 4.57 .
5 Ti 4i 16 S 8j 2.39 .
5 Ti 4i 17 S 8j 4.61 .
5 Ti 4i 18 S 8j 2.47 .
5 Ti 4i 19 S 4i 5.34 .
5 Ti 4i 20 S 4i 2.47 .
5 Ti 4i 21 S 4i 4.09 .
5 Ti 4i 22 S 4i 4.15 .
5 Ti 4i 23 S 4i 2.39 .
5 Ti 4i 24 S 4i 4.57 .
5 Ti 4i 25 S 4i 2.47 .
5 Ti 4i 26 S 4i 4.61 .
6 Ti 4i 7 Ti 4i 3.31 .
6 Ti 4i 8 Ti 4i 3.45 .
6 Ti 4i 9 Fe 2a 4.39 .
6 Ti 4i 10 Fe 2a 4.37 .
6 Ti 4i 11 S 8j 4.15 .
6 Ti 4i 12 S 8j 4.09 .
6 Ti 4i 13 S 8j 2.47 .
6 Ti 4i 14 S 8j 5.34 .
6 Ti 4i 15 S 8j 2.39 .
6 Ti 4i 16 S 8j 4.57 .
6 Ti 4i 17 S 8j 2.47 .
6 Ti 4i 18 S 8j 4.61 .
6 Ti 4i 19 S 4i 4.09 .
6 Ti 4i 20 S 4i 4.15 .
6 Ti 4i 21 S 4i 5.34 .
6 Ti 4i 22 S 4i 2.47 .
6 Ti 4i 23 S 4i 4.57 .
6 Ti 4i 24 S 4i 2.39 .
6 Ti 4i 25 S 4i 4.61 .
6 Ti 4i 26 S 4i 2.47 .
7 Ti 4i 8 Ti 4i 3.40 .
7 Ti 4i 9 Fe 2a 4.34 .
7 Ti 4i 10 Fe 2a 2.87 .
7 Ti 4i 11 S 8j 2.45 .
7 Ti 4i 12 S 8j 2.45 .
7 Ti 4i 13 S 8j 2.45 .
7 Ti 4i 14 S 8j 2.45 .
7 Ti 4i 15 S 8j 4.14 .
7 Ti 4i 16 S 8j 5.36 .
7 Ti 4i 17 S 8j 5.37 .
7 Ti 4i 18 S 8j 4.18 .
7 Ti 4i 19 S 4i 4.60 .
7 Ti 4i 20 S 4i 4.47 .
7 Ti 4i 21 S 4i 4.47 .
7 Ti 4i 22 S 4i 4.60 .
7 Ti 4i 23 S 4i 4.24 .
7 Ti 4i 24 S 4i 2.39 .
7 Ti 4i 25 S 4i 2.43 .
7 Ti 4i 26 S 4i 4.08 .
8 Ti 4i 9 Fe 2a 2.87 .
8 Ti 4i 10 Fe 2a 4.34 .
8 Ti 4i 11 S 8j 2.45 .
8 Ti 4i 12 S 8j 2.45 .
8 Ti 4i 13 S 8j 2.45 .
8 Ti 4i 14 S 8j 2.45 .
8 Ti 4i 15 S 8j 5.36 .
8 Ti 4i 16 S 8j 4.14 .
8 Ti 4i 17 S 8j 4.18 .
8 Ti 4i 18 S 8j 5.37 .
8 Ti 4i 19 S 4i 4.47 .
8 Ti 4i 20 S 4i 4.60 .
8 Ti 4i 21 S 4i 4.60 .
8 Ti 4i 22 S 4i 4.47 .
8 Ti 4i 23 S 4i 2.39 .
8 Ti 4i 24 S 4i 4.24 .
8 Ti 4i 25 S 4i 4.08 .
8 Ti 4i 26 S 4i 2.43 .
9 Fe 2a 10 Fe 2a 6.52 .
9 Fe 2a 11 S 8j 2.31 .
9 Fe 2a 12 S 8j 4.71 .
9 Fe 2a 13 S 8j 4.71 .
9 Fe 2a 14 S 8j 2.31 .
9 Fe 2a 15 S 8j 4.12 .
9 Fe 2a 16 S 8j 4.11 .
9 Fe 2a 17 S 8j 2.33 .
9 Fe 2a 18 S 8j 5.40 .
9 Fe 2a 19 S 4i 4.71 .
9 Fe 2a 20 S 4i 2.31 .
9 Fe 2a 21 S 4i 2.31 .
9 Fe 2a 22 S 4i 4.71 .
9 Fe 2a 23 S 4i 4.11 .
9 Fe 2a 24 S 4i 4.12 .
9 Fe 2a 25 S 4i 5.40 .
9 Fe 2a 26 S 4i 2.33 .
10 Fe 2a 11 S 8j 4.71 .
10 Fe 2a 12 S 8j 2.31 .
10 Fe 2a 13 S 8j 2.31 .
10 Fe 2a 14 S 8j 4.71 .
10 Fe 2a 15 S 8j 4.11 .
10 Fe 2a 16 S 8j 4.12 .
10 Fe 2a 17 S 8j 5.40 .
10 Fe 2a 18 S 8j 2.33 .
10 Fe 2a 19 S 4i 2.31 .
10 Fe 2a 20 S 4i 4.71 .
10 Fe 2a 21 S 4i 4.71 .
10 Fe 2a 22 S 4i 2.31 .
10 Fe 2a 23 S 4i 4.12 .
10 Fe 2a 24 S 4i 4.11 .
10 Fe 2a 25 S 4i 2.33 .
10 Fe 2a 26 S 4i 5.40 .
11 S 8j 12 S 8j 4.89 .
11 S 8j 13 S 8j 3.53 .
11 S 8j 14 S 8j 3.28 .
11 S 8j 15 S 8j 3.28 .
11 S 8j 16 S 8j 3.35 .
11 S 8j 17 S 8j 3.28 .
11 S 8j 18 S 8j 3.46 .
11 S 8j 19 S 4i 6.52 .
11 S 8j 20 S 4i 3.26 .
11 S 8j 21 S 4i 4.62 .
11 S 8j 22 S 4i 5.57 .
11 S 8j 23 S 4i 3.54 .
11 S 8j 24 S 4i 3.40 .
11 S 8j 25 S 4i 3.50 .
11 S 8j 26 S 4i 3.29 .
12 S 8j 13 S 8j 3.28 .
12 S 8j 14 S 8j 3.53 .
12 S 8j 15 S 8j 3.35 .
12 S 8j 16 S 8j 3.28 .
12 S 8j 17 S 8j 3.46 .
12 S 8j 18 S 8j 3.28 .
12 S 8j 19 S 4i 3.26 .
12 S 8j 20 S 4i 6.52 .
12 S 8j 21 S 4i 5.57 .
12 S 8j 22 S 4i 4.62 .
12 S 8j 23 S 4i 3.40 .
12 S 8j 24 S 4i 3.54 .
12 S 8j 25 S 4i 3.29 .
12 S 8j 26 S 4i 3.50 .
13 S 8j 14 S 8j 4.89 .
13 S 8j 15 S 8j 3.35 .
13 S 8j 16 S 8j 3.28 .
13 S 8j 17 S 8j 3.46 .
13 S 8j 18 S 8j 3.28 .
13 S 8j 19 S 4i 4.62 .
13 S 8j 20 S 4i 5.57 .
13 S 8j 21 S 4i 6.52 .
13 S 8j 22 S 4i 3.26 .
13 S 8j 23 S 4i 3.40 .
13 S 8j 24 S 4i 3.54 .
13 S 8j 25 S 4i 3.29 .
13 S 8j 26 S 4i 3.50 .
14 S 8j 15 S 8j 3.28 .
14 S 8j 16 S 8j 3.35 .
14 S 8j 17 S 8j 3.28 .
14 S 8j 18 S 8j 3.46 .
14 S 8j 19 S 4i 5.57 .
14 S 8j 20 S 4i 4.62 .
14 S 8j 21 S 4i 3.26 .
14 S 8j 22 S 4i 6.52 .
14 S 8j 23 S 4i 3.54 .
14 S 8j 24 S 4i 3.40 .
14 S 8j 25 S 4i 3.50 .
14 S 8j 26 S 4i 3.29 .
15 S 8j 16 S 8j 4.70 .
15 S 8j 17 S 8j 3.39 .
15 S 8j 18 S 8j 3.37 .
15 S 8j 19 S 4i 3.54 .
15 S 8j 20 S 4i 3.40 .
15 S 8j 21 S 4i 3.40 .
15 S 8j 22 S 4i 3.54 .
15 S 8j 23 S 4i 6.52 .
15 S 8j 24 S 4i 3.52 .
15 S 8j 25 S 4i 5.48 .
15 S 8j 26 S 4i 4.86 .
16 S 8j 17 S 8j 3.37 .
16 S 8j 18 S 8j 3.39 .
16 S 8j 19 S 4i 3.40 .
16 S 8j 20 S 4i 3.54 .
16 S 8j 21 S 4i 3.54 .
16 S 8j 22 S 4i 3.40 .
16 S 8j 23 S 4i 3.52 .
16 S 8j 24 S 4i 6.52 .
16 S 8j 25 S 4i 4.86 .
16 S 8j 26 S 4i 5.48 .
17 S 8j 18 S 8j 4.86 .
17 S 8j 19 S 4i 3.50 .
17 S 8j 20 S 4i 3.29 .
17 S 8j 21 S 4i 3.29 .
17 S 8j 22 S 4i 3.50 .
17 S 8j 23 S 4i 5.48 .
17 S 8j 24 S 4i 4.86 .
17 S 8j 25 S 4i 6.52 .
17 S 8j 26 S 4i 3.45 .
18 S 8j 19 S 4i 3.29 .
18 S 8j 20 S 4i 3.50 .
18 S 8j 21 S 4i 3.50 .
18 S 8j 22 S 4i 3.29 .
18 S 8j 23 S 4i 4.86 .
18 S 8j 24 S 4i 5.48 .
18 S 8j 25 S 4i 3.45 .
18 S 8j 26 S 4i 6.52 .
19 S 4i 20 S 4i 4.89 .
19 S 4i 21 S 4i 3.53 .
19 S 4i 22 S 4i 3.28 .
19 S 4i 23 S 4i 3.28 .
19 S 4i 24 S 4i 3.35 .
19 S 4i 25 S 4i 3.28 .
19 S 4i 26 S 4i 3.46 .
20 S 4i 21 S 4i 3.28 .
20 S 4i 22 S 4i 3.53 .
20 S 4i 23 S 4i 3.35 .
20 S 4i 24 S 4i 3.28 .
20 S 4i 25 S 4i 3.46 .
20 S 4i 26 S 4i 3.28 .
21 S 4i 22 S 4i 4.89 .
21 S 4i 23 S 4i 3.35 .
21 S 4i 24 S 4i 3.28 .
21 S 4i 25 S 4i 3.46 .
21 S 4i 26 S 4i 3.28 .
22 S 4i 23 S 4i 3.28 .
22 S 4i 24 S 4i 3.35 .
22 S 4i 25 S 4i 3.28 .
22 S 4i 26 S 4i 3.46 .
23 S 4i 24 S 4i 4.70 .
23 S 4i 25 S 4i 3.39 .
23 S 4i 26 S 4i 3.37 .
24 S 4i 25 S 4i 3.37 .
24 S 4i 26 S 4i 3.39 .
25 S 4i 26 S 4i 4.86 .
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-30075
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