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CsCdSe

Alexandria ALEX

Alex-ID: agm002018652 · Space group: C2 (#5)

Alexandria Database API

Basic Information

Formula
CsCdSe
Alex-ID
agm002018652
Elements
3
Sites
12
Space group
C2 (#5)
Crystal system
monoclinic
Volume
543.26
ų
Cell a
7.0288
Å
Cell b
6.7763
Å
Cell c
11.7486
Å
α angle
90.00
°
β angle
103.87
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CsCdSe
Cs
4.00 · 33.3%
Se
4.00 · 33.3%
Cd
4.00 · 33.3%

Energy & Stability

Energy above hull
0.1155
eV/atom
Formation energy
-0.7353
eV/atom
Corrected total energy
-29.9063
eV
Raw total energy
-29.9063
eV

Electronic Structure

Indirect band gap
1.3478
eV
Direct band gap
1.3478
eV
DOS at Fermi level
-0.0003
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_6244_spg12

Decomposition

Cs2CdSe2 Cd

Computed at

2021-11-15 07:04:51

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: agm002018652).

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 agm002018652
data_agm002018652
_cell_length_a     7.02883
_cell_length_b     6.77630
_cell_length_c     11.74862
_cell_angle_alpha  90.00000
_cell_angle_beta   103.86978
_cell_angle_gamma  90.00000
_cell_volume       543.26491
_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 0.19773 0.91167 0.37909 1.00000
  Cs2 Cs 0.80227 0.91167 0.62091 1.00000
  Cs3 Cs 0.19773 0.41167 0.87909 1.00000
  Cs4 Cs 0.80227 0.41167 0.12091 1.00000
  Se1 Se 0.67881 0.06394 0.32073 1.00000
  Se2 Se 0.32119 0.06394 0.67927 1.00000
  Se3 Se 0.67881 0.56394 0.82073 1.00000
  Se4 Se 0.32119 0.56394 0.17927 1.00000
  Cd1 Cd 0.49779 0.89622 0.11847 1.00000
  Cd2 Cd 0.50221 0.89622 0.88153 1.00000
  Cd3 Cd 0.49779 0.39622 0.61847 1.00000
  Cd4 Cd 0.50221 0.39622 0.38153 1.00000
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