Navigation

HEAS Data Platform · Materials Science Database

Th8TeOs4Se3

Alexandria ALEX

Alex-ID: agm050810790 · Space group: R-3m (#166)

Basic Information

Formula
Th8TeOs4Se3
Alex-ID
agm050810790
Elements
4
Sites
16
Space group
R-3m (#166)
Crystal system
trigonal
Volume
443.41
ų
Cell a
8.8423
Å
Cell b
8.8423
Å
Cell c
8.8423
Å
α angle
55.99
°
β angle
55.99
°
γ angle
55.99
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Th8TeOs4Se3
Th
8.00 · 50.0%
Te
1.00 · 6.3%
Os
4.00 · 25.0%
Se
3.00 · 18.8%

Energy & Stability

Energy above hull
0.0115
eV/atom
Formation energy
-0.9528
eV/atom
Corrected total energy
-133.1570
eV
Raw total energy
-133.1570
eV

Electronic Structure

Indirect band gap
0.0915
eV
Direct band gap
0.0915
eV
DOS at Fermi level
6.5553
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4D8_20_spg12

Decomposition

Th2OsSe Th2TeOs

Computed at

2025-01-07 00:06:02

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: agm050810790).

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 agm050810790
data_agm050810790
_cell_length_a     8.84234
_cell_length_b     8.84234
_cell_length_c     8.84234
_cell_angle_alpha  55.98712
_cell_angle_beta   55.98712
_cell_angle_gamma  55.98712
_cell_volume       443.41135
_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 0.73391 0.23978 0.73391 1.00000
  Th2 Th 0.23978 0.73391 0.73391 1.00000
  Th3 Th 0.76282 0.76282 0.76282 1.00000
  Th4 Th 0.73391 0.73391 0.23978 1.00000
  Th5 Th 0.26609 0.26609 0.76022 1.00000
  Th6 Th 0.23718 0.23718 0.23718 1.00000
  Th7 Th 0.76022 0.26609 0.26609 1.00000
  Th8 Th 0.26609 0.76022 0.26609 1.00000
  Te1 Te 0.00000 0.00000 0.00000 1.00000
  Os1 Os 0.50000 0.50000 0.50000 1.00000
  Os2 Os 0.00000 0.00000 0.50000 1.00000
  Os3 Os 0.50000 0.00000 0.00000 1.00000
  Os4 Os 0.00000 0.50000 0.00000 1.00000
  Se1 Se 0.00000 0.50000 0.50000 1.00000
  Se2 Se 0.50000 0.00000 0.50000 1.00000
  Se3 Se 0.50000 0.50000 0.00000 1.00000
Get direct link