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Th3(TlTe3)2

Alexandria ALEX

Alex-ID: agm005604084 · Space group: C2/m (#12)

Basic Information

Formula
Th3(TlTe3)2
Alex-ID
agm005604084
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
428.13
ų
Cell a
7.5932
Å
Cell b
7.5920
Å
Cell c
8.9405
Å
α angle
81.88
°
β angle
73.58
°
γ angle
59.99
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Th3(TlTe3)2
Th
3.00 · 27.3%
Tl
2.00 · 18.2%
Te
6.00 · 54.5%

Energy & Stability

Energy above hull
0.0702
eV/atom
Formation energy
-0.9312
eV/atom
Corrected total energy
-56.0929
eV
Raw total energy
-56.0929
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0026
eV
DOS at Fermi level
7.8114
Total magnetisation
0.0012
μB

Additional Information

Prototype ID

A2B3C6_239_spg12

Decomposition

ThTl2Te3 Th7Te12 Tl

Computed at

2023-06-13 00:45:05.246284

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: agm005604084).

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 agm005604084
data_agm005604084
_cell_length_a     7.59317
_cell_length_b     7.59200
_cell_length_c     8.94049
_cell_angle_alpha  81.87556
_cell_angle_beta   73.58435
_cell_angle_gamma  59.99491
_cell_volume       428.12871
_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 0.00000 0.00000 0.00000 1.00000
  Th2 Th 0.33291 0.33418 0.00000 1.00000
  Th3 Th 0.66709 0.66582 0.00000 1.00000
  Tl1 Tl 0.16683 0.66634 0.50000 1.00000
  Tl2 Tl 0.83317 0.33366 0.50000 1.00000
  Te1 Te 0.40776 0.66785 0.77610 1.00000
  Te2 Te 0.73983 0.00000 0.77649 1.00000
  Te3 Te 0.07561 0.33215 0.77610 1.00000
  Te4 Te 0.26017 0.00000 0.22351 1.00000
  Te5 Te 0.59224 0.33215 0.22390 1.00000
  Te6 Te 0.92439 0.66785 0.22390 1.00000
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