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Th4Te3Se4

Alexandria ALEX

Alex-ID: agm005706437 · Space group: Amm2 (#38)

Basic Information

Formula
Th4Te3Se4
Alex-ID
agm005706437
Elements
3
Sites
11
Space group
Amm2 (#38)
Crystal system
orthorhombic
Volume
325.51
ų
Cell a
4.2989
Å
Cell b
7.3866
Å
Cell c
10.7145
Å
α angle
90.00
°
β angle
90.00
°
γ angle
106.92
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Th4Te3Se4
Th
4.00 · 36.4%
Te
3.00 · 27.3%
Se
4.00 · 36.4%

Energy & Stability

Energy above hull
0.1244
eV/atom
Formation energy
-1.4121
eV/atom
Corrected total energy
-68.6102
eV
Raw total energy
-68.6102
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0197
eV
DOS at Fermi level
4.3068
Total magnetisation
0.9137
μB

Additional Information

Prototype ID

A3B4C4_127_spg38

Decomposition

Th5Se6 Th7Te12 ThTeSe

Computed at

2023-06-29 22:27:46.720520

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: agm005706437).

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 agm005706437
data_agm005706437
_cell_length_a     4.29890
_cell_length_b     7.38663
_cell_length_c     10.71450
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  106.91733
_cell_volume       325.50871
_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 0.71681 0.43362 0.76981 1.00000
  Th2 Th 0.71681 0.43362 0.23019 1.00000
  Th3 Th 0.98971 0.97943 0.50000 1.00000
  Th4 Th 0.96220 0.92439 0.00000 1.00000
  Te1 Te 0.36823 0.73645 0.32818 1.00000
  Te2 Te 0.36823 0.73645 0.67182 1.00000
  Te3 Te 0.29299 0.58597 0.00000 1.00000
  Se1 Se 0.64169 0.28339 0.50000 1.00000
  Se2 Se 0.59818 0.19636 0.00000 1.00000
  Se3 Se 0.07182 0.14365 0.75431 1.00000
  Se4 Se 0.07182 0.14365 0.24569 1.00000
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