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Th6CoSe2S3

Alexandria ALEX

Alex-ID: agm004635686 · Space group: C2/m (#12)

Basic Information

Formula
Th6CoSe2S3
Alex-ID
agm004635686
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
296.06
ų
Cell a
7.1664
Å
Cell b
7.1664
Å
Cell c
7.0471
Å
α angle
99.91
°
β angle
99.91
°
γ angle
119.49
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Th6CoSe2S3
Th
6.00 · 50.0%
Co
1.00 · 8.3%
Se
2.00 · 16.7%
S
3.00 · 25.0%

Energy & Stability

Energy above hull
0.0350
eV/atom
Formation energy
-1.6322
eV/atom
Corrected total energy
-90.6075
eV
Raw total energy
-88.6171
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
10.0671
Total magnetisation
-0.0002
μB

Additional Information

Prototype ID

AB2C3D6_175_spg12

Decomposition

Th5SeS4 Th8CoSeS6 Th3CoSe2

Computed at

2022-06-29 22:36:01.857161

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: agm004635686).

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 agm004635686
data_agm004635686
_cell_length_a     7.16644
_cell_length_b     7.16644
_cell_length_c     7.04705
_cell_angle_alpha  99.91188
_cell_angle_beta   99.91188
_cell_angle_gamma  119.49370
_cell_volume       296.06365
_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 0.91642 0.60454 0.74900 1.00000
  Th2 Th 0.77098 0.77098 0.25933 1.00000
  Th3 Th 0.08358 0.39546 0.25100 1.00000
  Th4 Th 0.60454 0.91642 0.74900 1.00000
  Th5 Th 0.22902 0.22902 0.74067 1.00000
  Th6 Th 0.39546 0.08358 0.25100 1.00000
  Co1 Co 0.00000 0.00000 0.00000 1.00000
  Se1 Se 0.33459 0.66541 0.00000 1.00000
  Se2 Se 0.66541 0.33459 0.00000 1.00000
  S1 S 0.17554 0.82446 0.50000 1.00000
  S2 S 0.82446 0.17554 0.50000 1.00000
  S3 S 0.50000 0.50000 0.50000 1.00000
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