Navigation

HEAS Data Platform · Materials Science Database

Th3Se2S

Alexandria ALEX

Alex-ID: agm005644958 · Space group: I4/mmm (#139)

Alexandria Database API

Basic Information

Formula
Th3Se2S
Alex-ID
agm005644958
Elements
3
Sites
6
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
151.89
ų
Cell a
4.1495
Å
Cell b
4.1494
Å
Cell c
9.2970
Å
α angle
102.89
°
β angle
102.90
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Th3Se2S
Th
3.00 · 50.0%
Se
2.00 · 33.3%
S
1.00 · 16.7%

Energy & Stability

Energy above hull
0.0133
eV/atom
Formation energy
-1.7428
eV/atom
Corrected total energy
-43.8324
eV
Raw total energy
-43.1689
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0148
eV
DOS at Fermi level
2.9551
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_103_spg139

Decomposition

Th4Se3S Th5SeS4

Computed at

2023-08-25 04:39:46.011860

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: agm005644958).

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 agm005644958
data_agm005644958
_cell_length_a     4.14947
_cell_length_b     4.14945
_cell_length_c     9.29698
_cell_angle_alpha  102.89338
_cell_angle_beta   102.89760
_cell_angle_gamma  90.00015
_cell_volume       151.89361
_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 0.93404 0.93600 0.87396 1.00000
  Th2 Th 0.27336 0.27459 0.55205 1.00000
  Th3 Th 0.59526 0.59649 0.19587 1.00000
  Se1 Se 0.10317 0.10435 0.21164 1.00000
  Se2 Se 0.76549 0.76668 0.53627 1.00000
  S1 S 0.43403 0.43601 0.87396 1.00000
Get direct link