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Cs3(CdTe2)2

Alexandria ALEX

Alex-ID: agm005647350 · Space group: C2/m (#12)

Basic Information

Formula
Cs3(CdTe2)2
Alex-ID
agm005647350
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
402.31
ų
Cell a
4.9681
Å
Cell b
8.9175
Å
Cell c
10.2966
Å
α angle
113.91
°
β angle
103.92
°
γ angle
90.02
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs3(CdTe2)2
Cs
3.00 · 33.3%
Cd
2.00 · 22.2%
Te
4.00 · 44.4%

Energy & Stability

Energy above hull
0.0687
eV/atom
Formation energy
-0.7544
eV/atom
Corrected total energy
-23.7726
eV
Raw total energy
-23.7726
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0305
eV
DOS at Fermi level
2.7203
Total magnetisation
0.8710
μB

Additional Information

Prototype ID

A2B3C4_39_spg12

Decomposition

Cs2Cd3Te4 Cs2CdTe2 Cs2Te5

Computed at

2023-06-26 20:19:33.254972

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: agm005647350).

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 agm005647350
data_agm005647350
_cell_length_a     4.96808
_cell_length_b     8.91747
_cell_length_c     10.29658
_cell_angle_alpha  113.90936
_cell_angle_beta   103.91864
_cell_angle_gamma  90.02189
_cell_volume       402.30737
_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 0.13338 0.55038 0.26800 1.00000
  Cs2 Cs 0.86662 0.44962 0.73200 1.00000
  Cs3 Cs 0.00000 0.00000 0.00000 1.00000
  Cd1 Cd 0.67066 0.95333 0.34091 1.00000
  Cd2 Cd 0.32934 0.04667 0.65909 1.00000
  Te1 Te 0.52411 0.70171 0.04749 1.00000
  Te2 Te 0.21023 0.15773 0.41985 1.00000
  Te3 Te 0.47589 0.29829 0.95251 1.00000
  Te4 Te 0.78977 0.84227 0.58015 1.00000
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