Material:

Ti2FeS4

ID:

MMD-2440

Explore database:

Compounds with the same formula: Ti2FeS4 (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

Ti2FeS4

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)

12.8506

b (Å)

3.3622

c (Å)

5.9079

α (deg.)

90.000

β (deg.)

116.873

γ (deg.)

90.000

Volume (Å3)

227.694

Density (g/cm3)

4.082

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

-1142.9 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: Ti2FeS4

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

Ferromagnetic

Total magnetic moment

4.38 μB/cell

Averaged magnetic moment

0.31 μB/atom

Magnetic polarization, Js = μ0Ms

0.22 T (= 175.1 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 0.255098 0.000000 0.244938 -0.14 . .
2 Ti 4i 0.244902 0.500000 0.755062 -0.14 . .
3 Ti 4i 0.755098 0.500000 0.244938 -0.14 . .
4 Ti 4i 0.744902 0.000000 0.755062 -0.14 . .
5 Fe 2a 0.000000 0.000000 0.000000 2.32 . .
6 Fe 2a 0.500000 0.500000 -0.000000 2.32 . .
7 S 4i 0.381369 0.500000 0.206490 0.02 . .
8 S 4i 0.118631 0.000000 0.793510 0.02 . .
9 S 4i 0.376375 0.000000 0.709026 0.04 . .
10 S 4i 0.123625 0.500000 0.290974 0.04 . .
11 S 4i 0.881369 0.000000 0.206490 0.02 . .
12 S 4i 0.618631 0.500000 0.793510 0.02 . .
13 S 4i 0.876375 0.500000 0.709026 0.04 . .
14 S 4i 0.623625 0.000000 0.290974 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 4i 2 Ti 4i 3.30 .
1 Ti 4i 3 Ti 4i 6.64 .
1 Ti 4i 4 Ti 4i 5.62 .
1 Ti 4i 5 Fe 2a 2.92 .
1 Ti 4i 6 Fe 2a 4.35 .
1 Ti 4i 7 S 4i 2.42 .
1 Ti 4i 8 S 4i 2.44 .
1 Ti 4i 9 S 4i 2.47 .
1 Ti 4i 10 S 4i 2.48 .
1 Ti 4i 11 S 4i 4.70 .
1 Ti 4i 12 S 4i 4.63 .
1 Ti 4i 13 S 4i 4.75 .
1 Ti 4i 14 S 4i 4.62 .
2 Ti 4i 3 Ti 4i 5.62 .
2 Ti 4i 4 Ti 4i 6.64 .
2 Ti 4i 5 Fe 2a 4.35 .
2 Ti 4i 6 Fe 2a 2.92 .
2 Ti 4i 7 S 4i 2.44 .
2 Ti 4i 8 S 4i 2.42 .
2 Ti 4i 9 S 4i 2.48 .
2 Ti 4i 10 S 4i 2.47 .
2 Ti 4i 11 S 4i 4.63 .
2 Ti 4i 12 S 4i 4.70 .
2 Ti 4i 13 S 4i 4.62 .
2 Ti 4i 14 S 4i 4.75 .
3 Ti 4i 4 Ti 4i 3.30 .
3 Ti 4i 5 Fe 2a 4.35 .
3 Ti 4i 6 Fe 2a 2.92 .
3 Ti 4i 7 S 4i 4.70 .
3 Ti 4i 8 S 4i 4.63 .
3 Ti 4i 9 S 4i 4.75 .
3 Ti 4i 10 S 4i 4.62 .
3 Ti 4i 11 S 4i 2.42 .
3 Ti 4i 12 S 4i 2.44 .
3 Ti 4i 13 S 4i 2.47 .
3 Ti 4i 14 S 4i 2.48 .
4 Ti 4i 5 Fe 2a 2.92 .
4 Ti 4i 6 Fe 2a 4.35 .
4 Ti 4i 7 S 4i 4.63 .
4 Ti 4i 8 S 4i 4.70 .
4 Ti 4i 9 S 4i 4.62 .
4 Ti 4i 10 S 4i 4.75 .
4 Ti 4i 11 S 4i 2.44 .
4 Ti 4i 12 S 4i 2.42 .
4 Ti 4i 13 S 4i 2.48 .
4 Ti 4i 14 S 4i 2.47 .
5 Fe 2a 6 Fe 2a 6.64 .
5 Fe 2a 7 S 4i 4.79 .
5 Fe 2a 8 S 4i 2.34 .
5 Fe 2a 9 S 4i 4.76 .
5 Fe 2a 10 S 4i 2.42 .
5 Fe 2a 11 S 4i 2.34 .
5 Fe 2a 12 S 4i 4.79 .
5 Fe 2a 13 S 4i 2.42 .
5 Fe 2a 14 S 4i 4.76 .
6 Fe 2a 7 S 4i 2.34 .
6 Fe 2a 8 S 4i 4.79 .
6 Fe 2a 9 S 4i 2.42 .
6 Fe 2a 10 S 4i 4.76 .
6 Fe 2a 11 S 4i 4.79 .
6 Fe 2a 12 S 4i 2.34 .
6 Fe 2a 13 S 4i 4.76 .
6 Fe 2a 14 S 4i 2.42 .
7 S 4i 8 S 4i 3.57 .
7 S 4i 9 S 4i 3.36 .
7 S 4i 10 S 4i 3.57 .
7 S 4i 11 S 4i 6.64 .
7 S 4i 12 S 4i 3.43 .
7 S 4i 13 S 4i 5.67 .
7 S 4i 14 S 4i 3.37 .
8 S 4i 9 S 4i 3.57 .
8 S 4i 10 S 4i 3.36 .
8 S 4i 11 S 4i 3.43 .
8 S 4i 12 S 4i 6.64 .
8 S 4i 13 S 4i 3.37 .
8 S 4i 14 S 4i 5.67 .
9 S 4i 10 S 4i 3.50 .
9 S 4i 11 S 4i 5.67 .
9 S 4i 12 S 4i 3.37 .
9 S 4i 13 S 4i 6.64 .
9 S 4i 14 S 4i 3.47 .
10 S 4i 11 S 4i 3.37 .
10 S 4i 12 S 4i 5.67 .
10 S 4i 13 S 4i 3.47 .
10 S 4i 14 S 4i 6.64 .
11 S 4i 12 S 4i 3.57 .
11 S 4i 13 S 4i 3.36 .
11 S 4i 14 S 4i 3.57 .
12 S 4i 13 S 4i 3.57 .
12 S 4i 14 S 4i 3.36 .
13 S 4i 14 S 4i 3.50 .
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-9942
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