Material:

Ti4CoS8

ID:

MMD-1746

Explore database:

Compounds with the same formula: Ti4CoS8 (1 entry found)
Compounds with the same elements: Ti-Co-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

Ti4CoS8

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)

11.2647

b (Å)

6.8181

c (Å)

8.1235

α (deg.)

90.000

β (deg.)

133.816

γ (deg.)

90.000

Volume (Å3)

450.193

Density (g/cm3)

3.740

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

-1232.7 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: Ti4CoS8

1 entry found

Compounds with the same elements: Ti-Co-S

4 entries found

Binary compounds in Ti-Co system

7 entries found

Binary compounds in Ti-S system

No entries found

Binary compounds in Co-S system

12 entries found

Magnetic properties:

DFT calculations (details)

Magnetic ordering

Ferromagnetic

Total magnetic moment

2.63 μB/cell

Averaged magnetic moment

0.10 μB/atom

Magnetic polarization, Js = μ0Ms

0.07 T (= 55.7 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 0.258828 0.000000 0.006155 -0.02 . .
2 Ti 4i 0.241172 0.500000 0.993845 -0.02 . .
3 Ti 4i 0.000000 0.257442 0.500000 -0.01 . .
4 Ti 4i 0.500000 0.242558 0.500000 -0.01 . .
5 Ti 4h 0.758828 0.500000 0.006155 -0.02 . .
6 Ti 4h 0.741172 0.000000 0.993845 -0.02 . .
7 Ti 4h 0.500000 0.757442 0.500000 -0.01 . .
8 Ti 4h 0.000000 0.742558 0.500000 -0.01 . .
9 Co 2a 0.000000 0.000000 0.000000 1.23 . .
10 Co 2a 0.500000 0.500000 0.000000 1.23 . .
11 S 4i 0.960521 0.000000 0.672036 0.02 . .
12 S 4i 0.539479 0.500000 0.327964 0.02 . .
13 S 4i 0.952624 0.500000 0.664227 0.00 . .
14 S 4i 0.547376 0.000000 0.335773 0.00 . .
15 S 4i 0.797753 0.245278 0.835281 0.02 . .
16 S 4i 0.797753 0.754722 0.835281 0.02 . .
17 S 4i 0.702247 0.254722 0.164719 0.02 . .
18 S 4i 0.702247 0.745278 0.164719 0.02 . .
19 S 8j 0.460521 0.500000 0.672036 0.02 . .
20 S 8j 0.039479 0.000000 0.327964 0.02 . .
21 S 8j 0.452624 0.000000 0.664227 0.00 . .
22 S 8j 0.047376 0.500000 0.335773 0.00 . .
23 S 8j 0.297753 0.745278 0.835281 0.02 . .
24 S 8j 0.297753 0.254722 0.835281 0.02 . .
25 S 8j 0.202247 0.754722 0.164719 0.02 . .
26 S 8j 0.202247 0.245278 0.164719 0.02 . .
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 3.41 .
1 Ti 4i 3 Ti 4i 3.45 .
1 Ti 4i 4 Ti 4i 3.33 .
1 Ti 4i 5 Ti 4h 6.58 .
1 Ti 4i 6 Ti 4h 5.50 .
1 Ti 4i 7 Ti 4h 3.33 .
1 Ti 4i 8 Ti 4h 3.45 .
1 Ti 4i 9 Co 2a 2.88 .
1 Ti 4i 10 Co 2a 4.38 .
1 Ti 4i 11 S 4i 2.46 .
1 Ti 4i 12 S 4i 4.12 .
1 Ti 4i 13 S 4i 4.24 .
1 Ti 4i 14 S 4i 2.38 .
1 Ti 4i 15 S 4i 4.66 .
1 Ti 4i 16 S 4i 4.66 .
1 Ti 4i 17 S 4i 4.55 .
1 Ti 4i 18 S 4i 4.55 .
1 Ti 4i 19 S 8j 5.39 .
1 Ti 4i 20 S 8j 4.20 .
1 Ti 4i 21 S 8j 4.15 .
1 Ti 4i 22 S 8j 5.38 .
1 Ti 4i 23 S 8j 2.45 .
1 Ti 4i 24 S 8j 2.45 .
1 Ti 4i 25 S 8j 2.45 .
1 Ti 4i 26 S 8j 2.45 .
2 Ti 4i 3 Ti 4i 3.33 .
2 Ti 4i 4 Ti 4i 3.45 .
2 Ti 4i 5 Ti 4h 5.50 .
2 Ti 4i 6 Ti 4h 6.58 .
2 Ti 4i 7 Ti 4h 3.45 .
2 Ti 4i 8 Ti 4h 3.33 .
2 Ti 4i 9 Co 2a 4.38 .
2 Ti 4i 10 Co 2a 2.88 .
2 Ti 4i 11 S 4i 4.12 .
2 Ti 4i 12 S 4i 2.46 .
2 Ti 4i 13 S 4i 2.38 .
2 Ti 4i 14 S 4i 4.24 .
2 Ti 4i 15 S 4i 4.55 .
2 Ti 4i 16 S 4i 4.55 .
2 Ti 4i 17 S 4i 4.66 .
2 Ti 4i 18 S 4i 4.66 .
2 Ti 4i 19 S 8j 4.20 .
2 Ti 4i 20 S 8j 5.39 .
2 Ti 4i 21 S 8j 5.38 .
2 Ti 4i 22 S 8j 4.15 .
2 Ti 4i 23 S 8j 2.45 .
2 Ti 4i 24 S 8j 2.45 .
2 Ti 4i 25 S 8j 2.45 .
2 Ti 4i 26 S 8j 2.45 .
3 Ti 4i 4 Ti 4i 5.63 .
3 Ti 4i 5 Ti 4h 3.33 .
3 Ti 4i 6 Ti 4h 3.45 .
3 Ti 4i 7 Ti 4h 6.58 .
3 Ti 4i 8 Ti 4h 3.31 .
3 Ti 4i 9 Co 2a 4.42 .
3 Ti 4i 10 Co 2a 4.39 .
3 Ti 4i 11 S 4i 2.47 .
3 Ti 4i 12 S 4i 4.64 .
3 Ti 4i 13 S 4i 2.41 .
3 Ti 4i 14 S 4i 4.63 .
3 Ti 4i 15 S 4i 4.16 .
3 Ti 4i 16 S 4i 5.37 .
3 Ti 4i 17 S 4i 2.45 .
3 Ti 4i 18 S 4i 4.13 .
3 Ti 4i 19 S 8j 4.64 .
3 Ti 4i 20 S 8j 2.47 .
3 Ti 4i 21 S 8j 4.63 .
3 Ti 4i 22 S 8j 2.41 .
3 Ti 4i 23 S 8j 4.13 .
3 Ti 4i 24 S 8j 2.45 .
3 Ti 4i 25 S 8j 5.37 .
3 Ti 4i 26 S 8j 4.16 .
4 Ti 4i 5 Ti 4h 3.45 .
4 Ti 4i 6 Ti 4h 3.33 .
4 Ti 4i 7 Ti 4h 3.31 .
4 Ti 4i 8 Ti 4h 6.58 .
4 Ti 4i 9 Co 2a 4.39 .
4 Ti 4i 10 Co 2a 4.42 .
4 Ti 4i 11 S 4i 4.64 .
4 Ti 4i 12 S 4i 2.47 .
4 Ti 4i 13 S 4i 4.63 .
4 Ti 4i 14 S 4i 2.41 .
4 Ti 4i 15 S 4i 2.45 .
4 Ti 4i 16 S 4i 4.13 .
4 Ti 4i 17 S 4i 4.16 .
4 Ti 4i 18 S 4i 5.37 .
4 Ti 4i 19 S 8j 2.47 .
4 Ti 4i 20 S 8j 4.64 .
4 Ti 4i 21 S 8j 2.41 .
4 Ti 4i 22 S 8j 4.63 .
4 Ti 4i 23 S 8j 5.37 .
4 Ti 4i 24 S 8j 4.16 .
4 Ti 4i 25 S 8j 4.13 .
4 Ti 4i 26 S 8j 2.45 .
5 Ti 4h 6 Ti 4h 3.41 .
5 Ti 4h 7 Ti 4h 3.45 .
5 Ti 4h 8 Ti 4h 3.33 .
5 Ti 4h 9 Co 2a 4.38 .
5 Ti 4h 10 Co 2a 2.88 .
5 Ti 4h 11 S 4i 5.39 .
5 Ti 4h 12 S 4i 4.20 .
5 Ti 4h 13 S 4i 4.15 .
5 Ti 4h 14 S 4i 5.38 .
5 Ti 4h 15 S 4i 2.45 .
5 Ti 4h 16 S 4i 2.45 .
5 Ti 4h 17 S 4i 2.45 .
5 Ti 4h 18 S 4i 2.45 .
5 Ti 4h 19 S 8j 2.46 .
5 Ti 4h 20 S 8j 4.12 .
5 Ti 4h 21 S 8j 4.24 .
5 Ti 4h 22 S 8j 2.38 .
5 Ti 4h 23 S 8j 4.66 .
5 Ti 4h 24 S 8j 4.66 .
5 Ti 4h 25 S 8j 4.55 .
5 Ti 4h 26 S 8j 4.55 .
6 Ti 4h 7 Ti 4h 3.33 .
6 Ti 4h 8 Ti 4h 3.45 .
6 Ti 4h 9 Co 2a 2.88 .
6 Ti 4h 10 Co 2a 4.38 .
6 Ti 4h 11 S 4i 4.20 .
6 Ti 4h 12 S 4i 5.39 .
6 Ti 4h 13 S 4i 5.38 .
6 Ti 4h 14 S 4i 4.15 .
6 Ti 4h 15 S 4i 2.45 .
6 Ti 4h 16 S 4i 2.45 .
6 Ti 4h 17 S 4i 2.45 .
6 Ti 4h 18 S 4i 2.45 .
6 Ti 4h 19 S 8j 4.12 .
6 Ti 4h 20 S 8j 2.46 .
6 Ti 4h 21 S 8j 2.38 .
6 Ti 4h 22 S 8j 4.24 .
6 Ti 4h 23 S 8j 4.55 .
6 Ti 4h 24 S 8j 4.55 .
6 Ti 4h 25 S 8j 4.66 .
6 Ti 4h 26 S 8j 4.66 .
7 Ti 4h 8 Ti 4h 5.63 .
7 Ti 4h 9 Co 2a 4.39 .
7 Ti 4h 10 Co 2a 4.42 .
7 Ti 4h 11 S 4i 4.64 .
7 Ti 4h 12 S 4i 2.47 .
7 Ti 4h 13 S 4i 4.63 .
7 Ti 4h 14 S 4i 2.41 .
7 Ti 4h 15 S 4i 4.13 .
7 Ti 4h 16 S 4i 2.45 .
7 Ti 4h 17 S 4i 5.37 .
7 Ti 4h 18 S 4i 4.16 .
7 Ti 4h 19 S 8j 2.47 .
7 Ti 4h 20 S 8j 4.64 .
7 Ti 4h 21 S 8j 2.41 .
7 Ti 4h 22 S 8j 4.63 .
7 Ti 4h 23 S 8j 4.16 .
7 Ti 4h 24 S 8j 5.37 .
7 Ti 4h 25 S 8j 2.45 .
7 Ti 4h 26 S 8j 4.13 .
8 Ti 4h 9 Co 2a 4.42 .
8 Ti 4h 10 Co 2a 4.39 .
8 Ti 4h 11 S 4i 2.47 .
8 Ti 4h 12 S 4i 4.64 .
8 Ti 4h 13 S 4i 2.41 .
8 Ti 4h 14 S 4i 4.63 .
8 Ti 4h 15 S 4i 5.37 .
8 Ti 4h 16 S 4i 4.16 .
8 Ti 4h 17 S 4i 4.13 .
8 Ti 4h 18 S 4i 2.45 .
8 Ti 4h 19 S 8j 4.64 .
8 Ti 4h 20 S 8j 2.47 .
8 Ti 4h 21 S 8j 4.63 .
8 Ti 4h 22 S 8j 2.41 .
8 Ti 4h 23 S 8j 2.45 .
8 Ti 4h 24 S 8j 4.13 .
8 Ti 4h 25 S 8j 4.16 .
8 Ti 4h 26 S 8j 5.37 .
9 Co 2a 10 Co 2a 6.58 .
9 Co 2a 11 S 4i 2.38 .
9 Co 2a 12 S 4i 5.40 .
9 Co 2a 13 S 4i 4.16 .
9 Co 2a 14 S 4i 4.13 .
9 Co 2a 15 S 4i 2.36 .
9 Co 2a 16 S 4i 2.36 .
9 Co 2a 17 S 4i 4.72 .
9 Co 2a 18 S 4i 4.72 .
9 Co 2a 19 S 8j 5.40 .
9 Co 2a 20 S 8j 2.38 .
9 Co 2a 21 S 8j 4.13 .
9 Co 2a 22 S 8j 4.16 .
9 Co 2a 23 S 8j 4.72 .
9 Co 2a 24 S 8j 4.72 .
9 Co 2a 25 S 8j 2.36 .
9 Co 2a 26 S 8j 2.36 .
10 Co 2a 11 S 4i 5.40 .
10 Co 2a 12 S 4i 2.38 .
10 Co 2a 13 S 4i 4.13 .
10 Co 2a 14 S 4i 4.16 .
10 Co 2a 15 S 4i 4.72 .
10 Co 2a 16 S 4i 4.72 .
10 Co 2a 17 S 4i 2.36 .
10 Co 2a 18 S 4i 2.36 .
10 Co 2a 19 S 8j 2.38 .
10 Co 2a 20 S 8j 5.40 .
10 Co 2a 21 S 8j 4.16 .
10 Co 2a 22 S 8j 4.13 .
10 Co 2a 23 S 8j 2.36 .
10 Co 2a 24 S 8j 2.36 .
10 Co 2a 25 S 8j 4.72 .
10 Co 2a 26 S 8j 4.72 .
11 S 4i 12 S 4i 4.86 .
11 S 4i 13 S 4i 3.41 .
11 S 4i 14 S 4i 3.39 .
11 S 4i 15 S 4i 3.36 .
11 S 4i 16 S 4i 3.36 .
11 S 4i 17 S 4i 3.44 .
11 S 4i 18 S 4i 3.44 .
11 S 4i 19 S 8j 6.58 .
11 S 4i 20 S 8j 3.47 .
11 S 4i 21 S 8j 5.59 .
11 S 4i 22 S 8j 4.87 .
11 S 4i 23 S 8j 3.50 .
11 S 4i 24 S 8j 3.50 .
11 S 4i 25 S 8j 3.34 .
11 S 4i 26 S 8j 3.34 .
12 S 4i 13 S 4i 3.39 .
12 S 4i 14 S 4i 3.41 .
12 S 4i 15 S 4i 3.44 .
12 S 4i 16 S 4i 3.44 .
12 S 4i 17 S 4i 3.36 .
12 S 4i 18 S 4i 3.36 .
12 S 4i 19 S 8j 3.47 .
12 S 4i 20 S 8j 6.58 .
12 S 4i 21 S 8j 4.87 .
12 S 4i 22 S 8j 5.59 .
12 S 4i 23 S 8j 3.34 .
12 S 4i 24 S 8j 3.34 .
12 S 4i 25 S 8j 3.50 .
12 S 4i 26 S 8j 3.50 .
13 S 4i 14 S 4i 4.77 .
13 S 4i 15 S 4i 3.37 .
13 S 4i 16 S 4i 3.37 .
13 S 4i 17 S 4i 3.37 .
13 S 4i 18 S 4i 3.37 .
13 S 4i 19 S 8j 5.59 .
13 S 4i 20 S 8j 4.87 .
13 S 4i 21 S 8j 6.58 .
13 S 4i 22 S 8j 3.49 .
13 S 4i 23 S 8j 3.52 .
13 S 4i 24 S 8j 3.52 .
13 S 4i 25 S 8j 3.41 .
13 S 4i 26 S 8j 3.41 .
14 S 4i 15 S 4i 3.37 .
14 S 4i 16 S 4i 3.37 .
14 S 4i 17 S 4i 3.37 .
14 S 4i 18 S 4i 3.37 .
14 S 4i 19 S 8j 4.87 .
14 S 4i 20 S 8j 5.59 .
14 S 4i 21 S 8j 3.49 .
14 S 4i 22 S 8j 6.58 .
14 S 4i 23 S 8j 3.41 .
14 S 4i 24 S 8j 3.41 .
14 S 4i 25 S 8j 3.52 .
14 S 4i 26 S 8j 3.52 .
15 S 4i 16 S 4i 3.34 .
15 S 4i 17 S 4i 3.51 .
15 S 4i 18 S 4i 4.89 .
15 S 4i 19 S 8j 3.50 .
15 S 4i 20 S 8j 3.34 .
15 S 4i 21 S 8j 3.52 .
15 S 4i 22 S 8j 3.41 .
15 S 4i 23 S 8j 6.58 .
15 S 4i 24 S 8j 5.63 .
15 S 4i 25 S 8j 4.71 .
15 S 4i 26 S 8j 3.32 .
16 S 4i 17 S 4i 4.89 .
16 S 4i 18 S 4i 3.51 .
16 S 4i 19 S 8j 3.50 .
16 S 4i 20 S 8j 3.34 .
16 S 4i 21 S 8j 3.52 .
16 S 4i 22 S 8j 3.41 .
16 S 4i 23 S 8j 5.63 .
16 S 4i 24 S 8j 6.58 .
16 S 4i 25 S 8j 3.32 .
16 S 4i 26 S 8j 4.71 .
17 S 4i 18 S 4i 3.34 .
17 S 4i 19 S 8j 3.34 .
17 S 4i 20 S 8j 3.50 .
17 S 4i 21 S 8j 3.41 .
17 S 4i 22 S 8j 3.52 .
17 S 4i 23 S 8j 4.71 .
17 S 4i 24 S 8j 3.32 .
17 S 4i 25 S 8j 6.58 .
17 S 4i 26 S 8j 5.63 .
18 S 4i 19 S 8j 3.34 .
18 S 4i 20 S 8j 3.50 .
18 S 4i 21 S 8j 3.41 .
18 S 4i 22 S 8j 3.52 .
18 S 4i 23 S 8j 3.32 .
18 S 4i 24 S 8j 4.71 .
18 S 4i 25 S 8j 5.63 .
18 S 4i 26 S 8j 6.58 .
19 S 8j 20 S 8j 4.86 .
19 S 8j 21 S 8j 3.41 .
19 S 8j 22 S 8j 3.39 .
19 S 8j 23 S 8j 3.36 .
19 S 8j 24 S 8j 3.36 .
19 S 8j 25 S 8j 3.44 .
19 S 8j 26 S 8j 3.44 .
20 S 8j 21 S 8j 3.39 .
20 S 8j 22 S 8j 3.41 .
20 S 8j 23 S 8j 3.44 .
20 S 8j 24 S 8j 3.44 .
20 S 8j 25 S 8j 3.36 .
20 S 8j 26 S 8j 3.36 .
21 S 8j 22 S 8j 4.77 .
21 S 8j 23 S 8j 3.37 .
21 S 8j 24 S 8j 3.37 .
21 S 8j 25 S 8j 3.37 .
21 S 8j 26 S 8j 3.37 .
22 S 8j 23 S 8j 3.37 .
22 S 8j 24 S 8j 3.37 .
22 S 8j 25 S 8j 3.37 .
22 S 8j 26 S 8j 3.37 .
23 S 8j 24 S 8j 3.34 .
23 S 8j 25 S 8j 3.51 .
23 S 8j 26 S 8j 4.89 .
24 S 8j 25 S 8j 4.89 .
24 S 8j 26 S 8j 3.51 .
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.)
Export data (under construction)
  • csv
  • json
  • yaml
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-1105097
You can download and use the data of this database for your scientific work, provided that you express proper acknowledgements: