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Th3TeSe5

Alexandria ALEX

Alex-ID: agm003563768 · Space group: C2/m (#12)

Basic Information

Formula
Th3TeSe5
Alex-ID
agm003563768
Elements
3
Sites
18
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
632.30
ų
Cell a
8.2150
Å
Cell b
8.2150
Å
Cell c
10.7818
Å
α angle
71.29
°
β angle
71.29
°
γ angle
70.99
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Th3TeSe5
Th
6.00 · 33.3%
Te
2.00 · 11.1%
Se
10.00 · 55.6%

Energy & Stability

Energy above hull
0.1517
eV/atom
Formation energy
-1.5168
eV/atom
Corrected total energy
-113.0256
eV
Raw total energy
-113.0256
eV

Electronic Structure

Indirect band gap
1.3260
eV
Direct band gap
1.3260
eV
DOS at Fermi level
-0.0002
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C5_191_spg12

Decomposition

ThTeSe ThSe2

Computed at

2022-03-25 06:11:53.265675

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: agm003563768).

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 agm003563768
data_agm003563768
_cell_length_a     8.21503
_cell_length_b     8.21503
_cell_length_c     10.78179
_cell_angle_alpha  71.28973
_cell_angle_beta   71.28973
_cell_angle_gamma  70.99103
_cell_volume       632.29929
_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 0.66876 0.66876 0.82998 1.00000
  Th2 Th 0.64730 0.64730 0.31558 1.00000
  Th3 Th 0.00000 0.00000 0.00000 1.00000
  Th4 Th 0.00000 0.00000 0.50000 1.00000
  Th5 Th 0.33124 0.33124 0.17002 1.00000
  Th6 Th 0.35270 0.35270 0.68442 1.00000
  Te1 Te 0.11922 0.11922 0.69150 1.00000
  Te2 Te 0.88078 0.88078 0.30850 1.00000
  Se1 Se 0.96616 0.35478 0.32370 1.00000
  Se2 Se 0.30883 0.69117 0.00000 1.00000
  Se3 Se 0.77302 0.77302 0.02650 1.00000
  Se4 Se 0.41572 0.41572 0.38791 1.00000
  Se5 Se 0.58428 0.58428 0.61209 1.00000
  Se6 Se 0.22698 0.22698 0.97350 1.00000
  Se7 Se 0.35478 0.96616 0.32370 1.00000
  Se8 Se 0.69117 0.30883 0.00000 1.00000
  Se9 Se 0.03384 0.64522 0.67630 1.00000
  Se10 Se 0.64522 0.03384 0.67630 1.00000
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