Material:

Ti2CoS4

ID:

MMD-1707

Explore database:

Compounds with the same formula: Ti2CoS4 (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

Ti2CoS4

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)

12.5440

b (Å)

3.3829

c (Å)

5.8242

α (deg.)

90.000

β (deg.)

117.275

γ (deg.)

90.000

Volume (Å3)

219.667

Density (g/cm3)

4.277

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

-1148.6 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: Ti2CoS4

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

1.78 μB/cell

Averaged magnetic moment

0.13 μB/atom

Magnetic polarization, Js = μ0Ms

0.09 T (= 71.6 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 0.743625 0.000000 0.735137 -0.02 . .
2 Ti 4i 0.756375 0.500000 0.264863 -0.02 . .
3 Ti 4i 0.243625 0.500000 0.735137 -0.02 . .
4 Ti 4i 0.256375 0.000000 0.264863 -0.02 . .
5 Co 2a 0.000000 0.000000 0.000000 0.84 . .
6 Co 2a 0.500000 0.500000 0.000000 0.84 . .
7 S 4i 0.885382 0.000000 0.556343 0.01 . .
8 S 4i 0.614618 0.500000 0.443657 0.01 . .
9 S 4i 0.620178 0.000000 0.959678 0.02 . .
10 S 4i 0.879822 0.500000 0.040322 0.02 . .
11 S 4i 0.385382 0.500000 0.556343 0.01 . .
12 S 4i 0.114618 0.000000 0.443657 0.01 . .
13 S 4i 0.120178 0.500000 0.959678 0.02 . .
14 S 4i 0.379822 0.000000 0.040322 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 3.28 .
1 Ti 4i 3 Ti 4i 6.50 .
1 Ti 4i 4 Ti 4i 5.43 .
1 Ti 4i 5 Co 2a 2.86 .
1 Ti 4i 6 Co 2a 4.31 .
1 Ti 4i 7 S 4i 2.44 .
1 Ti 4i 8 S 4i 2.42 .
1 Ti 4i 9 S 4i 2.44 .
1 Ti 4i 10 S 4i 2.48 .
1 Ti 4i 11 S 4i 4.46 .
1 Ti 4i 12 S 4i 4.59 .
1 Ti 4i 13 S 4i 4.61 .
1 Ti 4i 14 S 4i 4.50 .
2 Ti 4i 3 Ti 4i 5.43 .
2 Ti 4i 4 Ti 4i 6.50 .
2 Ti 4i 5 Co 2a 4.31 .
2 Ti 4i 6 Co 2a 2.86 .
2 Ti 4i 7 S 4i 2.42 .
2 Ti 4i 8 S 4i 2.44 .
2 Ti 4i 9 S 4i 2.48 .
2 Ti 4i 10 S 4i 2.44 .
2 Ti 4i 11 S 4i 4.59 .
2 Ti 4i 12 S 4i 4.46 .
2 Ti 4i 13 S 4i 4.50 .
2 Ti 4i 14 S 4i 4.61 .
3 Ti 4i 4 Ti 4i 3.28 .
3 Ti 4i 5 Co 2a 4.31 .
3 Ti 4i 6 Co 2a 2.86 .
3 Ti 4i 7 S 4i 4.46 .
3 Ti 4i 8 S 4i 4.59 .
3 Ti 4i 9 S 4i 4.61 .
3 Ti 4i 10 S 4i 4.50 .
3 Ti 4i 11 S 4i 2.44 .
3 Ti 4i 12 S 4i 2.42 .
3 Ti 4i 13 S 4i 2.44 .
3 Ti 4i 14 S 4i 2.48 .
4 Ti 4i 5 Co 2a 2.86 .
4 Ti 4i 6 Co 2a 4.31 .
4 Ti 4i 7 S 4i 4.59 .
4 Ti 4i 8 S 4i 4.46 .
4 Ti 4i 9 S 4i 4.50 .
4 Ti 4i 10 S 4i 4.61 .
4 Ti 4i 11 S 4i 2.42 .
4 Ti 4i 12 S 4i 2.44 .
4 Ti 4i 13 S 4i 2.48 .
4 Ti 4i 14 S 4i 2.44 .
5 Co 2a 6 Co 2a 6.50 .
5 Co 2a 7 S 4i 2.31 .
5 Co 2a 8 S 4i 4.73 .
5 Co 2a 9 S 4i 4.66 .
5 Co 2a 10 S 4i 2.35 .
5 Co 2a 11 S 4i 4.73 .
5 Co 2a 12 S 4i 2.31 .
5 Co 2a 13 S 4i 2.35 .
5 Co 2a 14 S 4i 4.66 .
6 Co 2a 7 S 4i 4.73 .
6 Co 2a 8 S 4i 2.31 .
6 Co 2a 9 S 4i 2.35 .
6 Co 2a 10 S 4i 4.66 .
6 Co 2a 11 S 4i 2.31 .
6 Co 2a 12 S 4i 4.73 .
6 Co 2a 13 S 4i 4.66 .
6 Co 2a 14 S 4i 2.35 .
7 S 4i 8 S 4i 3.58 .
7 S 4i 9 S 4i 3.54 .
7 S 4i 10 S 4i 3.32 .
7 S 4i 11 S 4i 6.50 .
7 S 4i 12 S 4i 3.23 .
7 S 4i 13 S 4i 3.27 .
7 S 4i 14 S 4i 5.51 .
8 S 4i 9 S 4i 3.32 .
8 S 4i 10 S 4i 3.54 .
8 S 4i 11 S 4i 3.23 .
8 S 4i 12 S 4i 6.50 .
8 S 4i 13 S 4i 5.51 .
8 S 4i 14 S 4i 3.27 .
9 S 4i 10 S 4i 3.51 .
9 S 4i 11 S 4i 3.27 .
9 S 4i 12 S 4i 5.51 .
9 S 4i 13 S 4i 6.50 .
9 S 4i 14 S 4i 3.26 .
10 S 4i 11 S 4i 5.51 .
10 S 4i 12 S 4i 3.27 .
10 S 4i 13 S 4i 3.26 .
10 S 4i 14 S 4i 6.50 .
11 S 4i 12 S 4i 3.58 .
11 S 4i 13 S 4i 3.54 .
11 S 4i 14 S 4i 3.32 .
12 S 4i 13 S 4i 3.32 .
12 S 4i 14 S 4i 3.54 .
13 S 4i 14 S 4i 3.51 .
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-1025269
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