Navigation

HEAS Data Platform · Materials Science Database

ThSe4

Alexandria ALEX

Alex-ID: agm008602437 · Space group: P1 (#1)

Basic Information

Formula
ThSe4
Alex-ID
agm008602437
Elements
2
Sites
15
Space group
P1 (#1)
Crystal system
triclinic
Volume
407.18
ų
Cell a
5.6572
Å
Cell b
9.4467
Å
Cell c
8.7414
Å
α angle
91.06
°
β angle
114.44
°
γ angle
104.75
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ThSe4
Th
3.00 · 20.0%
Se
12.00 · 80.0%

Energy & Stability

Energy above hull
0.1631
eV/atom
Formation energy
-0.9309
eV/atom
Corrected total energy
-78.1173
eV
Raw total energy
-78.1173
eV

Electronic Structure

Indirect band gap
0.7362
eV
Direct band gap
0.8353
eV
DOS at Fermi level
-0.1006
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4_2176_spg1

Decomposition

ThSe3 Se

Computed at

2024-03-08 01:09:57.399476

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: agm008602437).

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 agm008602437
data_agm008602437
_cell_length_a     5.65718
_cell_length_b     9.44666
_cell_length_c     8.74143
_cell_angle_alpha  91.05718
_cell_angle_beta   114.44152
_cell_angle_gamma  104.75306
_cell_volume       407.18099
_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 0.58662 0.07110 0.50954 1.00000
  Th2 Th 0.05512 0.51191 0.12216 1.00000
  Th3 Th 0.27679 0.93033 0.89008 1.00000
  Se1 Se 0.29623 0.54045 0.48932 1.00000
  Se2 Se 0.56247 0.59002 0.08192 1.00000
  Se3 Se 0.83441 0.05739 0.89931 1.00000
  Se4 Se 0.03736 0.90839 0.50319 1.00000
  Se5 Se 0.72612 0.38507 0.74715 1.00000
  Se6 Se 0.32385 0.26408 0.26837 1.00000
  Se7 Se 0.89042 0.61618 0.40693 1.00000
  Se8 Se 0.13984 0.58894 0.81150 1.00000
  Se9 Se 0.64326 0.20406 0.17811 1.00000
  Se10 Se 0.22172 0.17728 0.66841 1.00000
  Se11 Se 0.62982 0.81347 0.72110 1.00000
  Se12 Se 0.27597 0.84134 0.20291 1.00000
Get direct link