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Th8Ge4Se3S

Alexandria ALEX

Alex-ID: agm060163097 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
Th8Ge4Se3S
Alex-ID
agm060163097
Elements
4
Sites
16
Space group
R-3m (#166)
Crystal system
trigonal
Volume
433.19
ų
Cell a
8.4261
Å
Cell b
8.4261
Å
Cell c
8.4261
Å
α angle
61.07
°
β angle
61.07
°
γ angle
61.07
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Th8Ge4Se3S
Th
8.00 · 50.0%
Ge
4.00 · 25.0%
Se
3.00 · 18.8%
S
1.00 · 6.3%

Energy & Stability

Energy above hull
0.0120
eV/atom
Formation energy
-1.2801
eV/atom
Corrected total energy
-112.9290
eV
Raw total energy
-112.2655
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
12.2548
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4D8_96_spg166

Decomposition

Th6GeS5 Th8Ge5Se3 Th2GeSe

Computed at

2025-02-28 21:12:02

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: agm060163097).

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 agm060163097
data_agm060163097
_cell_length_a     8.42615
_cell_length_b     8.42615
_cell_length_c     8.42615
_cell_angle_alpha  61.06694
_cell_angle_beta   61.06694
_cell_angle_gamma  61.06694
_cell_volume       433.19327
_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 0.75813 0.24721 0.24721 1.00000
  Th2 Th 0.24721 0.75813 0.24721 1.00000
  Th3 Th 0.24728 0.24728 0.24728 1.00000
  Th4 Th 0.24721 0.24721 0.75813 1.00000
  Th5 Th 0.75279 0.75279 0.24187 1.00000
  Th6 Th 0.75272 0.75272 0.75272 1.00000
  Th7 Th 0.75279 0.24187 0.75279 1.00000
  Th8 Th 0.24187 0.75279 0.75279 1.00000
  Ge1 Ge 0.50000 0.50000 0.50000 1.00000
  Ge2 Ge 0.00000 0.00000 0.50000 1.00000
  Ge3 Ge 0.00000 0.50000 0.00000 1.00000
  Ge4 Ge 0.50000 0.00000 0.00000 1.00000
  Se1 Se 0.50000 0.00000 0.50000 1.00000
  Se2 Se 0.00000 0.50000 0.50000 1.00000
  Se3 Se 0.50000 0.50000 0.00000 1.00000
  S1 S 0.00000 0.00000 0.00000 1.00000
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