Material:

Ti4FeCoS8

ID:

MMD-3526

Explore database:

Compounds with the same formula: Ti4FeCoS8 (1 entry found)
Compounds with the same elements: Ti-Fe-Co-S (1 entry 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

triclinic

Space group number

2

Hermann-Mauguin

P-1

Hall

-P 1

Point group

-1

Structure data:

Normalized formula

Ti4FeCoS8

The number of formula units per unit cell

1

The total number of atoms per unit cell

14

The number of inequivalent sites per unit cell

8

Structure search

MP

Lattice parameters:

a (Å)

5.7969

b (Å)

6.4805

c (Å)

6.7483

α (deg.)

74.923

β (deg.)

89.987

γ (deg.)

63.569

Volume (Å3)

217.232

Density (g/cm3)

4.302

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

-1144.2 meV/atom

Formation energy above hull

Phase diagram:


Phase diagram is not available for this entry.

Related structures:

Compounds with the same formula: Ti4FeCoS8

1 entry found

Compounds with the same elements: Ti-Fe-Co-S

1 entry found

Ternary compounds in Ti-Fe-Co system

10 entries found

Ternary compounds in Ti-Fe-S system

4 entries found

Ternary compounds in Ti-Co-S system

4 entries found

Ternary compounds in Fe-Co-S system

34 entries found

Magnetic properties:

DFT calculations (details)

Magnetic ordering

Ferromagnetic

Total magnetic moment

0.98 μB/cell

Averaged magnetic moment

0.07 μB/atom

Magnetic polarization, Js = μ0Ms

0.05 T (= 39.8 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 2i 0.736956 0.990188 0.372864 -0.00 . .
2 Ti 2i 0.263044 0.009812 0.627136 -0.00 . .
3 Ti 2i 0.736596 0.988967 0.870941 0.01 . .
4 Ti 2i 0.263404 0.011033 0.129059 0.01 . .
5 Fe 1c -0.000000 0.500000 0.000000 -0.10 . .
6 Co 1g -0.000000 0.500000 0.500000 0.94 . .
7 S 2i 0.954562 0.735715 0.305851 0.01 . .
8 S 2i 0.442927 0.728996 0.057800 0.01 . .
9 S 2i 0.954756 0.733341 0.810919 0.01 . .
10 S 2i 0.445047 0.730834 0.558041 0.01 . .
11 S 2i 0.045244 0.266659 0.189081 0.01 . .
12 S 2i 0.557073 0.271004 0.942200 0.01 . .
13 S 2i 0.045438 0.264285 0.694149 0.01 . .
14 S 2i 0.554953 0.269166 0.441959 0.01 . .
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 2i 2 Ti 2i 3.21 .
1 Ti 2i 3 Ti 2i 3.36 .
1 Ti 2i 4 Ti 2i 3.13 .
1 Ti 2i 5 Fe 1c 4.31 .
1 Ti 2i 6 Co 1g 2.72 .
1 Ti 2i 7 S 2i 1.75 .
1 Ti 2i 8 S 2i 3.84 .
1 Ti 2i 9 S 2i 2.95 .
1 Ti 2i 10 S 2i 2.95 .
1 Ti 2i 11 S 2i 3.10 .
1 Ti 2i 12 S 2i 2.90 .
1 Ti 2i 13 S 2i 3.99 .
1 Ti 2i 14 S 2i 1.83 .
2 Ti 2i 3 Ti 2i 3.13 .
2 Ti 2i 4 Ti 2i 3.36 .
2 Ti 2i 5 Fe 1c 4.31 .
2 Ti 2i 6 Co 1g 2.72 .
2 Ti 2i 7 S 2i 3.99 .
2 Ti 2i 8 S 2i 2.90 .
2 Ti 2i 9 S 2i 3.10 .
2 Ti 2i 10 S 2i 1.83 .
2 Ti 2i 11 S 2i 2.95 .
2 Ti 2i 12 S 2i 3.84 .
2 Ti 2i 13 S 2i 1.75 .
2 Ti 2i 14 S 2i 2.95 .
3 Ti 2i 4 Ti 2i 3.22 .
3 Ti 2i 5 Fe 1c 2.72 .
3 Ti 2i 6 Co 1g 4.30 .
3 Ti 2i 7 S 2i 2.92 .
3 Ti 2i 8 S 2i 2.96 .
3 Ti 2i 9 S 2i 1.73 .
3 Ti 2i 10 S 2i 3.80 .
3 Ti 2i 11 S 2i 3.99 .
3 Ti 2i 12 S 2i 1.85 .
3 Ti 2i 13 S 2i 3.09 .
3 Ti 2i 14 S 2i 2.89 .
4 Ti 2i 5 Fe 1c 2.72 .
4 Ti 2i 6 Co 1g 4.30 .
4 Ti 2i 7 S 2i 3.09 .
4 Ti 2i 8 S 2i 1.85 .
4 Ti 2i 9 S 2i 3.99 .
4 Ti 2i 10 S 2i 2.89 .
4 Ti 2i 11 S 2i 1.73 .
4 Ti 2i 12 S 2i 2.96 .
4 Ti 2i 13 S 2i 2.92 .
4 Ti 2i 14 S 2i 3.80 .
5 Fe 1c 6 Co 1g 3.37 .
5 Fe 1c 7 S 2i 2.82 .
5 Fe 1c 8 S 2i 2.97 .
5 Fe 1c 9 S 2i 1.62 .
5 Fe 1c 10 S 2i 3.86 .
5 Fe 1c 11 S 2i 1.62 .
5 Fe 1c 12 S 2i 2.97 .
5 Fe 1c 13 S 2i 2.82 .
5 Fe 1c 14 S 2i 3.86 .
6 Co 1g 7 S 2i 1.65 .
6 Co 1g 8 S 2i 3.87 .
6 Co 1g 9 S 2i 2.84 .
6 Co 1g 10 S 2i 2.96 .
6 Co 1g 11 S 2i 2.84 .
6 Co 1g 12 S 2i 3.87 .
6 Co 1g 13 S 2i 1.65 .
6 Co 1g 14 S 2i 2.96 .
7 S 2i 8 S 2i 3.28 .
7 S 2i 9 S 2i 3.34 .
7 S 2i 10 S 2i 3.30 .
7 S 2i 11 S 2i 3.16 .
7 S 2i 12 S 2i 3.44 .
7 S 2i 13 S 2i 3.30 .
7 S 2i 14 S 2i 3.36 .
8 S 2i 9 S 2i 3.27 .
8 S 2i 10 S 2i 3.37 .
8 S 2i 11 S 2i 3.36 .
8 S 2i 12 S 2i 3.05 .
8 S 2i 13 S 2i 3.44 .
8 S 2i 14 S 2i 3.21 .
9 S 2i 10 S 2i 3.31 .
9 S 2i 11 S 2i 3.24 .
9 S 2i 12 S 2i 3.36 .
9 S 2i 13 S 2i 3.16 .
9 S 2i 14 S 2i 3.46 .
10 S 2i 11 S 2i 3.46 .
10 S 2i 12 S 2i 3.21 .
10 S 2i 13 S 2i 3.36 .
10 S 2i 14 S 2i 3.08 .
11 S 2i 12 S 2i 3.27 .
11 S 2i 13 S 2i 3.34 .
11 S 2i 14 S 2i 3.31 .
12 S 2i 13 S 2i 3.28 .
12 S 2i 14 S 2i 3.37 .
13 S 2i 14 S 2i 3.30 .
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-1217221
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