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Cs2TlTe

Alexandria ALEX

Alex-ID: agm005489577 · Space group: I-42d (#122)

Basic Information

Formula
Cs2TlTe
Alex-ID
agm005489577
Elements
3
Sites
8
Space group
I-42d (#122)
Crystal system
tetragonal
Volume
443.50
ų
Cell a
8.5765
Å
Cell b
8.5765
Å
Cell c
8.5765
Å
α angle
100.77
°
β angle
100.77
°
γ angle
128.77
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs2TlTe
Cs
4.00 · 50.0%
Tl
2.00 · 25.0%
Te
2.00 · 25.0%

Energy & Stability

Energy above hull
0.4030
eV/atom
Formation energy
-0.3732
eV/atom
Corrected total energy
-17.4270
eV
Raw total energy
-17.4270
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0417
eV
DOS at Fermi level
4.4901
Total magnetisation
2.0358
μB

Additional Information

Prototype ID

ABC2_185_spg122

Decomposition

Cs2Te Tl

Computed at

2023-03-19 04:55:29.349847

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: agm005489577).

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 agm005489577
data_agm005489577
_cell_length_a     8.57648
_cell_length_b     8.57648
_cell_length_c     8.57648
_cell_angle_alpha  100.77104
_cell_angle_beta   100.77104
_cell_angle_gamma  128.77256
_cell_volume       443.50218
_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 0.62500 0.17361 0.04861 1.00000
  Cs2 Cs 0.12500 0.57639 0.95139 1.00000
  Cs3 Cs 0.82639 0.87500 0.45139 1.00000
  Cs4 Cs 0.42361 0.37500 0.54861 1.00000
  Tl1 Tl 0.00000 0.00000 0.00000 1.00000
  Tl2 Tl 0.25000 0.75000 0.50000 1.00000
  Te1 Te 0.50000 0.50000 0.00000 1.00000
  Te2 Te 0.75000 0.25000 0.50000 1.00000
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