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Th(TlTe)5

Alexandria ALEX

Alex-ID: agm003673583 · Space group: C2/m (#12)

Basic Information

Formula
Th(TlTe)5
Alex-ID
agm003673583
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
452.71
ų
Cell a
6.4496
Å
Cell b
8.3609
Å
Cell c
9.6207
Å
α angle
107.44
°
β angle
90.00
°
γ angle
112.69
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Th(TlTe)5
Th
1.00 · 9.1%
Tl
5.00 · 45.5%
Te
5.00 · 45.5%

Energy & Stability

Energy above hull
0.0696
eV/atom
Formation energy
-0.4962
eV/atom
Corrected total energy
-40.4204
eV
Raw total energy
-40.4204
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.4533
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C5_0_spg12

Decomposition

Tl2Te3 ThTl2Te3 Tl2Te

Computed at

2022-04-09 18:29:02.137888

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: agm003673583).

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 agm003673583
data_agm003673583
_cell_length_a     6.44961
_cell_length_b     8.36095
_cell_length_c     9.62070
_cell_angle_alpha  107.43549
_cell_angle_beta   90.00000
_cell_angle_gamma  112.68710
_cell_volume       452.70809
_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
  Tl1 Tl 0.68382 0.36764 0.31651 1.00000
  Tl2 Tl 0.68055 0.36110 0.85018 1.00000
  Tl3 Tl 0.00000 0.00000 0.50000 1.00000
  Tl4 Tl 0.31945 0.63890 0.14982 1.00000
  Tl5 Tl 0.31618 0.63236 0.68349 1.00000
  Te1 Te 0.84962 0.69923 0.15728 1.00000
  Te2 Te 0.84771 0.69542 0.68953 1.00000
  Te3 Te 0.50000 0.00000 0.00000 1.00000
  Te4 Te 0.15229 0.30458 0.31047 1.00000
  Te5 Te 0.15038 0.30077 0.84272 1.00000
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