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CdSe2

Alexandria ALEX

Alex-ID: agm005462064 · Space group: C2/m (#12)

Basic Information

Formula
CdSe2
Alex-ID
agm005462064
Elements
2
Sites
6
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
162.15
ų
Cell a
6.0396
Å
Cell b
6.0396
Å
Cell c
7.8275
Å
α angle
66.44
°
β angle
66.44
°
γ angle
38.83
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CdSe2
Cd
2.00 · 33.3%
Se
4.00 · 66.7%

Energy & Stability

Energy above hull
0.3311
eV/atom
Formation energy
-0.0832
eV/atom
Corrected total energy
-16.3089
eV
Raw total energy
-16.3089
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0100
eV
DOS at Fermi level
0.7888
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2_2458_spg8

Decomposition

CdSe Se

Computed at

2023-03-21 21:18:10.566966

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: agm005462064).

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 agm005462064
data_agm005462064
_cell_length_a     6.03958
_cell_length_b     6.03958
_cell_length_c     7.82748
_cell_angle_alpha  66.44407
_cell_angle_beta   66.44407
_cell_angle_gamma  38.82780
_cell_volume       162.14971
_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 0.36452 0.36452 0.99263 1.00000
  Cd2 Cd 0.63548 0.63548 0.00737 1.00000
  Se1 Se 0.01550 0.01550 0.74243 1.00000
  Se2 Se 0.76469 0.76469 0.27248 1.00000
  Se3 Se 0.98450 0.98450 0.25757 1.00000
  Se4 Se 0.23531 0.23531 0.72752 1.00000
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