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Cs3(TlTe)4

Alexandria ALEX

Alex-ID: agm005695517 · Space group: I-43m (#217)

Basic Information

Formula
Cs3(TlTe)4
Alex-ID
agm005695517
Elements
3
Sites
11
Space group
I-43m (#217)
Crystal system
cubic
Volume
510.43
ų
Cell a
8.7201
Å
Cell b
8.7201
Å
Cell c
8.7201
Å
α angle
109.47
°
β angle
109.47
°
γ angle
109.47
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs3(TlTe)4
Cs
3.00 · 27.3%
Tl
4.00 · 36.4%
Te
4.00 · 36.4%

Energy & Stability

Energy above hull
0.0282
eV/atom
Formation energy
-0.6074
eV/atom
Corrected total energy
-31.2826
eV
Raw total energy
-31.2826
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.3545
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B4C4_2_spg217

Decomposition

CsTlTe Cs3TlTe3 Tl2Te

Computed at

2023-07-02 01:57:49.084558

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: agm005695517).

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 agm005695517
data_agm005695517
_cell_length_a     8.72006
_cell_length_b     8.72006
_cell_length_c     8.72006
_cell_angle_alpha  109.47123
_cell_angle_beta   109.47122
_cell_angle_gamma  109.47122
_cell_volume       510.42975
_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
  Cs1 Cs 0.50000 0.50000 0.00000 1.00000
  Cs2 Cs 0.50000 0.00000 0.50000 1.00000
  Cs3 Cs 0.00000 0.50000 0.50000 1.00000
  Tl1 Tl 0.00000 0.26589 0.00000 1.00000
  Tl2 Tl 0.00000 0.00000 0.26589 1.00000
  Tl3 Tl 0.26589 0.00000 0.00000 1.00000
  Tl4 Tl 0.73411 0.73411 0.73411 1.00000
  Te1 Te 1.00000 0.62404 1.00000 1.00000
  Te2 Te 0.62404 1.00000 1.00000 1.00000
  Te3 Te 1.00000 1.00000 0.62404 1.00000
  Te4 Te 0.37596 0.37596 0.37596 1.00000
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