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Th6TeP2Se3

Alexandria ALEX

Alex-ID: agm004604166 · Space group: C2/m (#12)

Basic Information

Formula
Th6TeP2Se3
Alex-ID
agm004604166
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
321.72
ų
Cell a
4.2105
Å
Cell b
8.5068
Å
Cell c
9.4112
Å
α angle
101.40
°
β angle
102.93
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Th6TeP2Se3
Th
6.00 · 50.0%
Te
1.00 · 8.3%
P
2.00 · 16.7%
Se
3.00 · 25.0%

Energy & Stability

Energy above hull
0.0383
eV/atom
Formation energy
-1.4716
eV/atom
Corrected total energy
-86.6272
eV
Raw total energy
-86.6272
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0122
eV
DOS at Fermi level
8.7912
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6_168_spg12

Decomposition

Th3PSe2 Th6PSe5 Th2TeP

Computed at

2022-06-28 17:52:19.637408

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: agm004604166).

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 agm004604166
data_agm004604166
_cell_length_a     4.21054
_cell_length_b     8.50680
_cell_length_c     9.41115
_cell_angle_alpha  101.39920
_cell_angle_beta   102.92642
_cell_angle_gamma  90.00000
_cell_volume       321.72236
_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 0.32507 0.89637 0.65013 1.00000
  Th2 Th 0.67018 0.57225 0.34036 1.00000
  Th3 Th 0.67493 0.10363 0.34987 1.00000
  Th4 Th 0.01030 0.27116 0.02059 1.00000
  Th5 Th 0.98970 0.72884 0.97941 1.00000
  Th6 Th 0.32982 0.42775 0.65964 1.00000
  Te1 Te 0.50000 0.00000 0.00000 1.00000
  P1 P 0.82949 0.66394 0.65897 1.00000
  P2 P 0.17051 0.33606 0.34103 1.00000
  Se1 Se 0.50000 0.50000 0.00000 1.00000
  Se2 Se 0.84066 0.16759 0.68132 1.00000
  Se3 Se 0.15934 0.83241 0.31868 1.00000
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