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Cs(TeBr4)2

Alexandria ALEX

Alex-ID: agm005995193 · Space group: P-3m1 (#164)

Basic Information

Formula
Cs(TeBr4)2
Alex-ID
agm005995193
Elements
3
Sites
11
Space group
P-3m1 (#164)
Crystal system
trigonal
Volume
531.84
ų
Cell a
5.7700
Å
Cell b
10.3124
Å
Cell c
10.3204
Å
α angle
120.00
°
β angle
90.03
°
γ angle
90.02
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs(TeBr4)2
Cs
1.00 · 9.1%
Te
2.00 · 18.2%
Br
8.00 · 72.7%

Energy & Stability

Energy above hull
0.1390
eV/atom
Formation energy
-0.5079
eV/atom
Corrected total energy
-26.1096
eV
Raw total energy
-26.1096
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.2603
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C8_139_spg164

Decomposition

Te2Br Cs2TeBr6 TeBr4

Computed at

2023-09-25 00:59:06

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: agm005995193).

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 agm005995193
data_agm005995193
_cell_length_a     5.77001
_cell_length_b     10.31236
_cell_length_c     10.32040
_cell_angle_alpha  119.99506
_cell_angle_beta   90.03351
_cell_angle_gamma  90.02005
_cell_volume       531.84247
_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 0.00000 0.00000 0.99999 1.00000
  Te1 Te 0.28546 0.33344 0.66679 1.00000
  Te2 Te 0.71454 0.66656 0.33319 1.00000
  Br1 Br 0.21160 0.66652 0.33313 1.00000
  Br2 Br 0.78840 0.33348 0.66683 1.00000
  Br3 Br 0.70655 0.81111 0.18190 1.00000
  Br4 Br 0.29305 0.18180 0.37117 1.00000
  Br5 Br 0.29368 0.62942 0.81084 1.00000
  Br6 Br 0.29345 0.18890 0.81809 1.00000
  Br7 Br 0.70695 0.81819 0.62882 1.00000
  Br8 Br 0.70632 0.37058 0.18915 1.00000
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