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Th6Fe2Te3S

Alexandria ALEX

Alex-ID: agm044457767 · Space group: C2/m (#12)

Basic Information

Formula
Th6Fe2Te3S
Alex-ID
agm044457767
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
333.72
ų
Cell a
9.7936
Å
Cell b
9.7936
Å
Cell c
9.0323
Å
α angle
72.41
°
β angle
107.59
°
γ angle
156.11
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Th6Fe2Te3S
Th
6.00 · 50.0%
Fe
2.00 · 16.7%
Te
3.00 · 25.0%
S
1.00 · 8.3%

Energy & Stability

Energy above hull
0.0251
eV/atom
Formation energy
-0.9567
eV/atom
Corrected total energy
-86.4922
eV
Raw total energy
-85.8288
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0363
eV
DOS at Fermi level
8.4345
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6_28_spg12

Decomposition

Th6Fe2Te3S

Computed at

2024-12-06 09:45:12

Citation

Alexandria website
https://alexandria.icams.rub.de/
Attribution

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm044457767).

Reference

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX
@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm044457767
data_agm044457767
_cell_length_a     9.79357
_cell_length_b     9.79357
_cell_length_c     9.03229
_cell_angle_alpha  72.40810
_cell_angle_beta   107.59190
_cell_angle_gamma  156.10695
_cell_volume       333.72426
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  Th1 Th 0.33528 0.66472 0.87470 1.00000
  Th2 Th 0.67986 0.32014 0.54413 1.00000
  Th3 Th 0.66472 0.33528 0.12530 1.00000
  Th4 Th 0.01645 0.98355 0.23705 1.00000
  Th5 Th 0.98355 0.01645 0.76295 1.00000
  Th6 Th 0.32014 0.67986 0.45587 1.00000
  Fe1 Fe 0.83374 0.16626 0.67163 1.00000
  Fe2 Fe 0.16626 0.83374 0.32837 1.00000
  Te1 Te 0.50000 0.50000 0.50000 1.00000
  Te2 Te 0.83984 0.16016 0.16699 1.00000
  Te3 Te 0.16016 0.83984 0.83301 1.00000
  S1 S 0.50000 0.50000 0.00000 1.00000
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