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Th3Se5S

Alexandria ALEX

Alex-ID: agm003563762 · Space group: C2/m (#12)

Basic Information

Formula
Th3Se5S
Alex-ID
agm003563762
Elements
3
Sites
18
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
593.01
ų
Cell a
8.0095
Å
Cell b
8.0095
Å
Cell c
10.3029
Å
α angle
73.47
°
β angle
73.47
°
γ angle
73.73
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Th3Se5S
Th
6.00 · 33.3%
Se
10.00 · 55.6%
S
2.00 · 11.1%

Energy & Stability

Energy above hull
0.1334
eV/atom
Formation energy
-1.7377
eV/atom
Corrected total energy
-118.9730
eV
Raw total energy
-117.6461
eV

Electronic Structure

Indirect band gap
1.6761
eV
Direct band gap
1.6761
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C5_11_spg12

Decomposition

ThSe2 ThSeS

Computed at

2022-03-25 07:24:50.571485

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: agm003563762).

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 agm003563762
data_agm003563762
_cell_length_a     8.00947
_cell_length_b     8.00947
_cell_length_c     10.30287
_cell_angle_alpha  73.47365
_cell_angle_beta   73.47365
_cell_angle_gamma  73.72820
_cell_volume       593.01429
_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 0.66554 0.66554 0.83694 1.00000
  Th2 Th 0.68342 0.68342 0.36128 1.00000
  Th3 Th 0.00000 0.00000 0.00000 1.00000
  Th4 Th 0.00000 0.00000 0.50000 1.00000
  Th5 Th 0.33446 0.33446 0.16306 1.00000
  Th6 Th 0.31658 0.31658 0.63872 1.00000
  Se1 Se 0.98537 0.37113 0.35275 1.00000
  Se2 Se 0.30348 0.69652 0.00000 1.00000
  Se3 Se 0.76127 0.76127 0.05555 1.00000
  Se4 Se 0.45978 0.45978 0.35017 1.00000
  Se5 Se 0.54022 0.54022 0.64983 1.00000
  Se6 Se 0.23873 0.23873 0.94445 1.00000
  Se7 Se 0.37113 0.98537 0.35275 1.00000
  Se8 Se 0.69652 0.30348 0.00000 1.00000
  Se9 Se 0.01463 0.62887 0.64725 1.00000
  Se10 Se 0.62887 0.01463 0.64725 1.00000
  S1 S 0.08616 0.08616 0.71242 1.00000
  S2 S 0.91384 0.91384 0.28758 1.00000
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