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Th3(TlTe2)4

Alexandria ALEX

Alex-ID: agm005706252 · Space group: R-3m (#166)

Basic Information

Formula
Th3(TlTe2)4
Alex-ID
agm005706252
Elements
3
Sites
15
Space group
R-3m (#166)
Crystal system
trigonal
Volume
646.87
ų
Cell a
9.2863
Å
Cell b
9.2863
Å
Cell c
10.1868
Å
α angle
62.88
°
β angle
62.88
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Th3(TlTe2)4
Th
3.00 · 20.0%
Tl
4.00 · 26.7%
Te
8.00 · 53.3%

Energy & Stability

Energy above hull
0.0536
eV/atom
Formation energy
-0.8360
eV/atom
Corrected total energy
-69.4061
eV
Raw total energy
-69.4060
eV

Electronic Structure

Indirect band gap
1.0809
eV
Direct band gap
1.3023
eV
DOS at Fermi level
-0.0085
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B4C8_7_spg166

Decomposition

ThTl2Te3 ThTe2

Computed at

2023-06-29 19:15:10.141049

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: agm005706252).

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 agm005706252
data_agm005706252
_cell_length_a     9.28626
_cell_length_b     9.28626
_cell_length_c     10.18681
_cell_angle_alpha  62.88360
_cell_angle_beta   62.88360
_cell_angle_gamma  60.00001
_cell_volume       646.87129
_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 0.50000 0.00000 0.50000 1.00000
  Th2 Th 0.00000 0.00000 0.50000 1.00000
  Th3 Th 0.00000 0.50000 0.50000 1.00000
  Tl1 Tl 0.00000 0.00000 0.00000 1.00000
  Tl2 Tl 0.36454 0.36454 0.90638 1.00000
  Tl3 Tl 0.50000 0.50000 0.50000 1.00000
  Tl4 Tl 0.63546 0.63546 0.09362 1.00000
  Te1 Te 0.23219 0.23219 0.30342 1.00000
  Te2 Te 0.20896 0.74914 0.29275 1.00000
  Te3 Te 0.74914 0.74914 0.29275 1.00000
  Te4 Te 0.74914 0.20896 0.29275 1.00000
  Te5 Te 0.76781 0.76781 0.69658 1.00000
  Te6 Te 0.79104 0.25086 0.70725 1.00000
  Te7 Te 0.25086 0.25086 0.70725 1.00000
  Te8 Te 0.25086 0.79104 0.70725 1.00000
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