Material:

Ti3FeS6

ID:

MMD-2335

Explore database:

Compounds with the same formula: Ti3FeS6 (2 entries 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

trigonal

Space group number

163

Hermann-Mauguin

P-31c

Hall

-P 3 2c

Point group

-3m

Structure data:

Normalized formula

Ti3FeS6

The number of formula units per unit cell

2

The total number of atoms per unit cell

20

The number of inequivalent sites per unit cell

4

Structure search

MP

Lattice parameters:

a (Å)

5.9356

b (Å)

5.9356

c (Å)

11.5941

α (deg.)

90.000

β (deg.)

90.000

γ (deg.)

120.000

Volume (Å3)

353.751

Density (g/cm3)

3.679

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

-1143.3 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: Ti3FeS6

2 entries 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

Ferromagnetic

Total magnetic moment

6.14 μB/cell

Averaged magnetic moment

0.31 μB/atom

Magnetic polarization, Js = μ0Ms

0.20 T (= 159.2 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 4f 0.666667 0.333333 0.499106 -0.13 . .
2 Ti 4f 0.666667 0.333333 0.000894 -0.13 . .
3 Ti 4f 0.333333 0.666667 0.500894 -0.13 . .
4 Ti 4f 0.333333 0.666667 0.999106 -0.13 . .
5 Ti 2c 0.666667 0.333333 0.750000 0.08 . .
6 Ti 2c 0.333333 0.666667 0.250000 0.08 . .
7 Fe 2b 0.000000 0.000000 0.500000 2.92 . .
8 Fe 2b 0.000000 0.000000 0.000000 2.92 . .
9 S 12i 0.668229 0.666105 0.624455 0.04 . .
10 S 12i 0.333895 0.002124 0.624455 0.04 . .
11 S 12i 0.997876 0.331771 0.624455 0.04 . .
12 S 12i 0.333895 0.331771 0.875545 0.04 . .
13 S 12i 0.997876 0.666105 0.875545 0.04 . .
14 S 12i 0.668229 0.002124 0.875545 0.04 . .
15 S 12i 0.331771 0.333895 0.375545 0.04 . .
16 S 12i 0.666105 0.997876 0.375545 0.04 . .
17 S 12i 0.331771 0.997876 0.124455 0.04 . .
18 S 12i 0.002124 0.333895 0.124455 0.04 . .
19 S 12i 0.666105 0.668229 0.124455 0.04 . .
20 S 12i 0.002124 0.668229 0.375545 0.04 . .
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 4f 2 Ti 4f 5.78 .
1 Ti 4f 3 Ti 4f 3.43 .
1 Ti 4f 4 Ti 4f 6.73 .
1 Ti 4f 5 Ti 2c 2.91 .
1 Ti 4f 6 Ti 2c 4.48 .
1 Ti 4f 7 Fe 2b 3.43 .
1 Ti 4f 8 Fe 2b 6.73 .
1 Ti 4f 9 S 12i 2.45 .
1 Ti 4f 10 S 12i 2.45 .
1 Ti 4f 11 S 12i 2.45 .
1 Ti 4f 12 S 12i 4.79 .
1 Ti 4f 13 S 12i 4.79 .
1 Ti 4f 14 S 12i 4.79 .
1 Ti 4f 15 S 12i 2.45 .
1 Ti 4f 16 S 12i 2.45 .
1 Ti 4f 17 S 12i 4.78 .
1 Ti 4f 18 S 12i 4.78 .
1 Ti 4f 19 S 12i 4.78 .
1 Ti 4f 20 S 12i 2.45 .
2 Ti 4f 3 Ti 4f 6.73 .
2 Ti 4f 4 Ti 4f 3.43 .
2 Ti 4f 5 Ti 2c 2.91 .
2 Ti 4f 6 Ti 2c 4.48 .
2 Ti 4f 7 Fe 2b 6.73 .
2 Ti 4f 8 Fe 2b 3.43 .
2 Ti 4f 9 S 12i 4.79 .
2 Ti 4f 10 S 12i 4.79 .
2 Ti 4f 11 S 12i 4.79 .
2 Ti 4f 12 S 12i 2.45 .
2 Ti 4f 13 S 12i 2.45 .
2 Ti 4f 14 S 12i 2.45 .
2 Ti 4f 15 S 12i 4.78 .
2 Ti 4f 16 S 12i 4.78 .
2 Ti 4f 17 S 12i 2.45 .
2 Ti 4f 18 S 12i 2.45 .
2 Ti 4f 19 S 12i 2.45 .
2 Ti 4f 20 S 12i 4.78 .
3 Ti 4f 4 Ti 4f 5.78 .
3 Ti 4f 5 Ti 2c 4.48 .
3 Ti 4f 6 Ti 2c 2.91 .
3 Ti 4f 7 Fe 2b 3.43 .
3 Ti 4f 8 Fe 2b 6.73 .
3 Ti 4f 9 S 12i 2.45 .
3 Ti 4f 10 S 12i 2.45 .
3 Ti 4f 11 S 12i 2.45 .
3 Ti 4f 12 S 12i 4.78 .
3 Ti 4f 13 S 12i 4.78 .
3 Ti 4f 14 S 12i 4.78 .
3 Ti 4f 15 S 12i 2.45 .
3 Ti 4f 16 S 12i 2.45 .
3 Ti 4f 17 S 12i 4.79 .
3 Ti 4f 18 S 12i 4.79 .
3 Ti 4f 19 S 12i 4.79 .
3 Ti 4f 20 S 12i 2.45 .
4 Ti 4f 5 Ti 2c 4.48 .
4 Ti 4f 6 Ti 2c 2.91 .
4 Ti 4f 7 Fe 2b 6.73 .
4 Ti 4f 8 Fe 2b 3.43 .
4 Ti 4f 9 S 12i 4.78 .
4 Ti 4f 10 S 12i 4.78 .
4 Ti 4f 11 S 12i 4.78 .
4 Ti 4f 12 S 12i 2.45 .
4 Ti 4f 13 S 12i 2.45 .
4 Ti 4f 14 S 12i 2.45 .
4 Ti 4f 15 S 12i 4.79 .
4 Ti 4f 16 S 12i 4.79 .
4 Ti 4f 17 S 12i 2.45 .
4 Ti 4f 18 S 12i 2.45 .
4 Ti 4f 19 S 12i 2.45 .
4 Ti 4f 20 S 12i 4.79 .
5 Ti 2c 6 Ti 2c 6.73 .
5 Ti 2c 7 Fe 2b 4.49 .
5 Ti 2c 8 Fe 2b 4.49 .
5 Ti 2c 9 S 12i 2.45 .
5 Ti 2c 10 S 12i 2.45 .
5 Ti 2c 11 S 12i 2.45 .
5 Ti 2c 12 S 12i 2.45 .
5 Ti 2c 13 S 12i 2.45 .
5 Ti 2c 14 S 12i 2.45 .
5 Ti 2c 15 S 12i 4.78 .
5 Ti 2c 16 S 12i 4.78 .
5 Ti 2c 17 S 12i 4.78 .
5 Ti 2c 18 S 12i 4.78 .
5 Ti 2c 19 S 12i 4.78 .
5 Ti 2c 20 S 12i 4.78 .
6 Ti 2c 7 Fe 2b 4.49 .
6 Ti 2c 8 Fe 2b 4.49 .
6 Ti 2c 9 S 12i 4.78 .
6 Ti 2c 10 S 12i 4.78 .
6 Ti 2c 11 S 12i 4.78 .
6 Ti 2c 12 S 12i 4.78 .
6 Ti 2c 13 S 12i 4.78 .
6 Ti 2c 14 S 12i 4.78 .
6 Ti 2c 15 S 12i 2.45 .
6 Ti 2c 16 S 12i 2.45 .
6 Ti 2c 17 S 12i 2.45 .
6 Ti 2c 18 S 12i 2.45 .
6 Ti 2c 19 S 12i 2.45 .
6 Ti 2c 20 S 12i 2.45 .
7 Fe 2b 8 Fe 2b 5.80 .
7 Fe 2b 9 S 12i 2.45 .
7 Fe 2b 10 S 12i 2.45 .
7 Fe 2b 11 S 12i 2.45 .
7 Fe 2b 12 S 12i 4.78 .
7 Fe 2b 13 S 12i 4.78 .
7 Fe 2b 14 S 12i 4.78 .
7 Fe 2b 15 S 12i 2.45 .
7 Fe 2b 16 S 12i 2.45 .
7 Fe 2b 17 S 12i 4.78 .
7 Fe 2b 18 S 12i 4.78 .
7 Fe 2b 19 S 12i 4.78 .
7 Fe 2b 20 S 12i 2.45 .
8 Fe 2b 9 S 12i 4.78 .
8 Fe 2b 10 S 12i 4.78 .
8 Fe 2b 11 S 12i 4.78 .
8 Fe 2b 12 S 12i 2.45 .
8 Fe 2b 13 S 12i 2.45 .
8 Fe 2b 14 S 12i 2.45 .
8 Fe 2b 15 S 12i 4.78 .
8 Fe 2b 16 S 12i 4.78 .
8 Fe 2b 17 S 12i 2.45 .
8 Fe 2b 18 S 12i 2.45 .
8 Fe 2b 19 S 12i 2.45 .
8 Fe 2b 20 S 12i 4.78 .
9 S 12i 10 S 12i 3.41 .
9 S 12i 11 S 12i 3.41 .
9 S 12i 12 S 12i 3.52 .
9 S 12i 13 S 12i 3.51 .
9 S 12i 14 S 12i 3.53 .
9 S 12i 15 S 12i 3.50 .
9 S 12i 16 S 12i 3.50 .
9 S 12i 17 S 12i 6.73 .
9 S 12i 18 S 12i 6.73 .
9 S 12i 19 S 12i 5.80 .
9 S 12i 20 S 12i 3.50 .
10 S 12i 11 S 12i 3.41 .
10 S 12i 12 S 12i 3.51 .
10 S 12i 13 S 12i 3.53 .
10 S 12i 14 S 12i 3.52 .
10 S 12i 15 S 12i 3.50 .
10 S 12i 16 S 12i 3.50 .
10 S 12i 17 S 12i 5.80 .
10 S 12i 18 S 12i 6.73 .
10 S 12i 19 S 12i 6.73 .
10 S 12i 20 S 12i 3.50 .
11 S 12i 12 S 12i 3.53 .
11 S 12i 13 S 12i 3.52 .
11 S 12i 14 S 12i 3.51 .
11 S 12i 15 S 12i 3.50 .
11 S 12i 16 S 12i 3.50 .
11 S 12i 17 S 12i 6.73 .
11 S 12i 18 S 12i 5.80 .
11 S 12i 19 S 12i 6.73 .
11 S 12i 20 S 12i 3.50 .
12 S 12i 13 S 12i 3.41 .
12 S 12i 14 S 12i 3.41 .
12 S 12i 15 S 12i 5.80 .
12 S 12i 16 S 12i 6.73 .
12 S 12i 17 S 12i 3.50 .
12 S 12i 18 S 12i 3.50 .
12 S 12i 19 S 12i 3.50 .
12 S 12i 20 S 12i 6.73 .
13 S 12i 14 S 12i 3.41 .
13 S 12i 15 S 12i 6.73 .
13 S 12i 16 S 12i 6.73 .
13 S 12i 17 S 12i 3.50 .
13 S 12i 18 S 12i 3.50 .
13 S 12i 19 S 12i 3.50 .
13 S 12i 20 S 12i 5.80 .
14 S 12i 15 S 12i 6.73 .
14 S 12i 16 S 12i 5.80 .
14 S 12i 17 S 12i 3.50 .
14 S 12i 18 S 12i 3.50 .
14 S 12i 19 S 12i 3.50 .
14 S 12i 20 S 12i 6.73 .
15 S 12i 16 S 12i 3.41 .
15 S 12i 17 S 12i 3.53 .
15 S 12i 18 S 12i 3.51 .
15 S 12i 19 S 12i 3.52 .
15 S 12i 20 S 12i 3.41 .
16 S 12i 17 S 12i 3.52 .
16 S 12i 18 S 12i 3.53 .
16 S 12i 19 S 12i 3.51 .
16 S 12i 20 S 12i 3.41 .
17 S 12i 18 S 12i 3.41 .
17 S 12i 19 S 12i 3.41 .
17 S 12i 20 S 12i 3.51 .
18 S 12i 19 S 12i 3.41 .
18 S 12i 20 S 12i 3.52 .
19 S 12i 20 S 12i 3.53 .
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-16335
You can download and use the data of this database for your scientific work, provided that you express proper acknowledgements: