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Cs5Cd2Te5

Alexandria ALEX

Alex-ID: agm003373680 · Space group: C2/m (#12)

Basic Information

Formula
Cs5Cd2Te5
Alex-ID
agm003373680
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
551.57
ų
Cell a
4.6432
Å
Cell b
9.3167
Å
Cell c
13.4591
Å
α angle
101.60
°
β angle
90.00
°
γ angle
104.43
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs5Cd2Te5
Cs
5.00 · 41.7%
Cd
2.00 · 16.7%
Te
5.00 · 41.7%

Energy & Stability

Energy above hull
0.1215
eV/atom
Formation energy
-0.7897
eV/atom
Corrected total energy
-31.3136
eV
Raw total energy
-31.3136
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0029
eV
DOS at Fermi level
7.4803
Total magnetisation
0.0444
μB

Additional Information

Prototype ID

A2B5C5_24_spg12

Decomposition

Cs2CdTe2 CsTe

Computed at

2022-02-08 15:57:38.865974

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: agm003373680).

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 agm003373680
data_agm003373680
_cell_length_a     4.64322
_cell_length_b     9.31673
_cell_length_c     13.45911
_cell_angle_alpha  101.60443
_cell_angle_beta   90.00000
_cell_angle_gamma  104.42941
_cell_volume       551.57226
_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 0.00000 0.50000 1.00000
  Cs2 Cs 0.65878 0.31755 0.09604 1.00000
  Cs3 Cs 0.78358 0.56715 0.37753 1.00000
  Cs4 Cs 0.21642 0.43285 0.62247 1.00000
  Cs5 Cs 0.34122 0.68245 0.90396 1.00000
  Cd1 Cd 0.03424 0.06848 0.79703 1.00000
  Cd2 Cd 0.96576 0.93152 0.20297 1.00000
  Te1 Te 0.10945 0.21890 0.34369 1.00000
  Te2 Te 0.63063 0.26125 0.78996 1.00000
  Te3 Te 0.36937 0.73875 0.21004 1.00000
  Te4 Te 0.89055 0.78110 0.65631 1.00000
  Te5 Te 0.00000 0.00000 0.00000 1.00000
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