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CsTlSbTe2

Alexandria ALEX

Alex-ID: agm001806357 · Space group: P4/mmm (#123)

Alexandria Database API

Basic Information

Formula
CsTlSbTe2
Alex-ID
agm001806357
Elements
4
Sites
5
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
214.09
ų
Cell a
6.0731
Å
Cell b
6.0731
Å
Cell c
5.8046
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CsTlSbTe2
Cs
1.00 · 20.0%
Sb
1.00 · 20.0%
Tl
1.00 · 20.0%
Te
2.00 · 40.0%

Energy & Stability

Energy above hull
0.5883
eV/atom
Formation energy
0.0804
eV/atom
Corrected total energy
-13.2266
eV
Raw total energy
-13.2266
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.3845
Total magnetisation
1.1324
μB

Additional Information

Prototype ID

ABCD2_2_spg123

Decomposition

Tl9SbTe6 Sb16Te3 Cs3SbTe3 TlSbTe2

Computed at

2020-02-17 21:51:43

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: agm001806357).

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 agm001806357
data_agm001806357
_cell_length_a     6.07308
_cell_length_b     6.07308
_cell_length_c     5.80457
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       214.08552
_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 0.50000 1.00000
  Sb1 Sb 0.00000 0.00000 0.50000 1.00000
  Tl1 Tl 0.00000 0.00000 0.00000 1.00000
  Te1 Te 0.00000 0.50000 0.00000 1.00000
  Te2 Te 0.50000 0.00000 0.00000 1.00000
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