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CdSbSe

Alexandria ALEX

Alex-ID: agm002018692 · Space group: P1 (#1)

Basic Information

Formula
CdSbSe
Alex-ID
agm002018692
Elements
3
Sites
6
Space group
P1 (#1)
Crystal system
triclinic
Volume
181.64
ų
Cell a
4.1625
Å
Cell b
6.8128
Å
Cell c
7.2052
Å
α angle
68.83
°
β angle
89.69
°
γ angle
73.53
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CdSbSe
Cd
2.00 · 33.3%
Sb
2.00 · 33.3%
Se
2.00 · 33.3%

Energy & Stability

Energy above hull
0.1991
eV/atom
Formation energy
-0.2152
eV/atom
Corrected total energy
-18.3645
eV
Raw total energy
-18.3645
eV

Electronic Structure

Indirect band gap
0.7994
eV
Direct band gap
1.1862
eV
DOS at Fermi level
-0.0352
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_3765_spg12

Decomposition

Sb CdSe

Computed at

2021-11-13 06:05:57.886930

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: agm002018692).

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 agm002018692
data_agm002018692
_cell_length_a     4.16247
_cell_length_b     6.81281
_cell_length_c     7.20518
_cell_angle_alpha  68.82524
_cell_angle_beta   89.68867
_cell_angle_gamma  73.53432
_cell_volume       181.63892
_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 0.68269 0.59339 0.74227 1.00000
  Cd2 Cd 0.77235 0.92189 0.05066 1.00000
  Sb1 Sb 0.64152 0.55383 0.36130 1.00000
  Sb2 Sb 0.26921 0.23071 0.39287 1.00000
  Se1 Se 0.05302 0.86101 0.73360 1.00000
  Se2 Se 0.12954 0.21653 0.03269 1.00000
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