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Th4SiSeS2

Alexandria ALEX

Alex-ID: agm034739994 · Space group: Imma (#74)

Alexandria Database API

Basic Information

Formula
Th4SiSeS2
Alex-ID
agm034739994
Elements
4
Sites
16
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
402.81
ų
Cell a
8.2904
Å
Cell b
8.2904
Å
Cell c
8.2904
Å
α angle
120.91
°
β angle
119.08
°
γ angle
90.02
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Th4SiSeS2
Th
8.00 · 50.0%
Si
2.00 · 12.5%
Se
2.00 · 12.5%
S
4.00 · 25.0%

Energy & Stability

Energy above hull
0.0064
eV/atom
Formation energy
-1.6750
eV/atom
Corrected total energy
-120.5165
eV
Raw total energy
-117.8626
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0208
eV
DOS at Fermi level
8.2883
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D4_74_spg74

Decomposition

Th8Si3Se5 Th6SiS5

Computed at

2025-02-06 14:58:48

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: agm034739994).

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 agm034739994
data_agm034739994
_cell_length_a     8.29036
_cell_length_b     8.29036
_cell_length_c     8.29036
_cell_angle_alpha  120.91423
_cell_angle_beta   119.07518
_cell_angle_gamma  90.01655
_cell_volume       402.80938
_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 0.76173 0.25010 0.51163 1.00000
  Th2 Th 0.23847 0.25010 0.98837 1.00000
  Th3 Th 0.76153 0.74990 0.01163 1.00000
  Th4 Th 0.23827 0.74990 0.48837 1.00000
  Th5 Th 0.24433 0.74314 0.99880 1.00000
  Th6 Th 0.24433 0.24553 0.50120 1.00000
  Th7 Th 0.75567 0.75447 0.49880 1.00000
  Th8 Th 0.75567 0.25686 0.00120 1.00000
  Si1 Si 0.00000 0.00000 0.00000 1.00000
  Si2 Si 0.50000 0.00000 0.50000 1.00000
  Se1 Se 0.50000 0.00000 0.00000 1.00000
  Se2 Se 0.50000 0.50000 0.50000 1.00000
  S1 S 0.00000 0.50000 0.00000 1.00000
  S2 S 0.00000 0.00000 0.50000 1.00000
  S3 S 0.50000 0.50000 0.00000 1.00000
  S4 S 0.00000 0.50000 0.50000 1.00000
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