Navigation

HEAS Data Platform · Materials Science Database

Th6Te3Os2Se

Alexandria ALEX

Alex-ID: agm004604205 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
Th6Te3Os2Se
Alex-ID
agm004604205
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
359.67
ų
Cell a
7.4216
Å
Cell b
7.4216
Å
Cell c
7.9256
Å
α angle
98.95
°
β angle
98.95
°
γ angle
119.92
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Th6Te3Os2Se
Th
6.00 · 50.0%
Te
3.00 · 25.0%
Os
2.00 · 16.7%
Se
1.00 · 8.3%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-1.0253
eV/atom
Corrected total energy
-92.2129
eV
Raw total energy
-92.2129
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0036
eV
DOS at Fermi level
10.0116
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6_175_spg12

Decomposition

Th6Te3Os2Se

Computed at

2022-06-29 15:30:15.994453

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: agm004604205).

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 agm004604205
data_agm004604205
_cell_length_a     7.42164
_cell_length_b     7.42164
_cell_length_c     7.92561
_cell_angle_alpha  98.94580
_cell_angle_beta   98.94580
_cell_angle_gamma  119.91604
_cell_volume       359.66613
_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 0.92955 0.57150 0.79267 1.00000
  Th2 Th 0.70997 0.70997 0.20476 1.00000
  Th3 Th 0.07045 0.42850 0.20733 1.00000
  Th4 Th 0.57150 0.92955 0.79267 1.00000
  Th5 Th 0.29003 0.29003 0.79524 1.00000
  Th6 Th 0.42850 0.07045 0.20733 1.00000
  Te1 Te 0.15796 0.84204 0.50000 1.00000
  Te2 Te 0.84204 0.15796 0.50000 1.00000
  Te3 Te 0.50000 0.50000 0.50000 1.00000
  Os1 Os 0.33222 0.66778 0.00000 1.00000
  Os2 Os 0.66778 0.33222 0.00000 1.00000
  Se1 Se 0.00000 0.00000 0.00000 1.00000
Get direct link