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Cd2SeCl2

Alexandria ALEX

Alex-ID: agm003404696 · Space group: C2/m (#12)

Basic Information

Formula
Cd2SeCl2
Alex-ID
agm003404696
Elements
3
Sites
10
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
300.63
ų
Cell a
5.9553
Å
Cell b
8.1872
Å
Cell c
8.1098
Å
α angle
122.56
°
β angle
90.00
°
γ angle
111.33
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cd2SeCl2
Cd
4.00 · 40.0%
Se
2.00 · 20.0%
Cl
4.00 · 40.0%

Energy & Stability

Energy above hull
0.1824
eV/atom
Formation energy
-0.9553
eV/atom
Corrected total energy
-25.2437
eV
Raw total energy
-25.2437
eV

Electronic Structure

Indirect band gap
0.6173
eV
Direct band gap
0.6876
eV
DOS at Fermi level
-0.2617
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2_400_spg12

Decomposition

CdSe CdCl2

Computed at

2022-02-10 03:58:20.409756

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: agm003404696).

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 agm003404696
data_agm003404696
_cell_length_a     5.95527
_cell_length_b     8.18717
_cell_length_c     8.10979
_cell_angle_alpha  122.56102
_cell_angle_beta   90.00000
_cell_angle_gamma  111.32730
_cell_volume       300.63172
_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
  Cd1 Cd 0.15570 0.31140 0.65514 1.00000
  Cd2 Cd 0.84430 0.68860 0.34486 1.00000
  Cd3 Cd 0.49457 0.98914 0.23467 1.00000
  Cd4 Cd 0.50543 0.01086 0.76533 1.00000
  Se1 Se 0.35611 0.71222 0.84179 1.00000
  Se2 Se 0.64389 0.28778 0.15821 1.00000
  Cl1 Cl 0.63668 0.27336 0.63958 1.00000
  Cl2 Cl 0.36332 0.72664 0.36042 1.00000
  Cl3 Cl 0.00837 0.01674 0.72461 1.00000
  Cl4 Cl 0.99163 0.98326 0.27539 1.00000
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