Navigation

HEAS Data Platform · Materials Science Database

Th6Te3AsSe2

Alexandria ALEX

Alex-ID: agm004635771 · Space group: C2/m (#12)

Basic Information

Formula
Th6Te3AsSe2
Alex-ID
agm004635771
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
348.58
ų
Cell a
7.3902
Å
Cell b
7.3902
Å
Cell c
7.7587
Å
α angle
99.13
°
β angle
99.13
°
γ angle
119.86
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Th6Te3AsSe2
Th
6.00 · 50.0%
Te
3.00 · 25.0%
As
1.00 · 8.3%
Se
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0278
eV/atom
Formation energy
-1.2705
eV/atom
Corrected total energy
-80.8363
eV
Raw total energy
-80.8363
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
10.2674
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6_175_spg12

Decomposition

Th4AsSe3 Th2AsSe ThTe

Computed at

2022-06-26 10:22:35.596328

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: agm004635771).

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 agm004635771
data_agm004635771
_cell_length_a     7.39021
_cell_length_b     7.39021
_cell_length_c     7.75865
_cell_angle_alpha  99.12580
_cell_angle_beta   99.12580
_cell_angle_gamma  119.86299
_cell_volume       348.57840
_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 0.92556 0.59377 0.77776 1.00000
  Th2 Th 0.74141 0.74141 0.22111 1.00000
  Th3 Th 0.07444 0.40623 0.22224 1.00000
  Th4 Th 0.59377 0.92556 0.77776 1.00000
  Th5 Th 0.25859 0.25859 0.77889 1.00000
  Th6 Th 0.40623 0.07444 0.22224 1.00000
  Te1 Te 0.16601 0.83399 0.50000 1.00000
  Te2 Te 0.83399 0.16601 0.50000 1.00000
  Te3 Te 0.50000 0.50000 0.50000 1.00000
  As1 As 0.00000 0.00000 0.00000 1.00000
  Se1 Se 0.33288 0.66712 0.00000 1.00000
  Se2 Se 0.66712 0.33288 0.00000 1.00000
Get direct link