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CdSbSe

Alexandria ALEX

Alex-ID: agm002018693 · Space group: P1 (#1)

Basic Information

Formula
CdSbSe
Alex-ID
agm002018693
Elements
3
Sites
6
Space group
P1 (#1)
Crystal system
triclinic
Volume
165.15
ų
Cell a
4.3726
Å
Cell b
5.7246
Å
Cell c
7.2846
Å
α angle
67.61
°
β angle
79.03
°
γ angle
89.31
°

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
0.1802
eV/atom
Formation energy
-0.2340
eV/atom
Corrected total energy
-18.4773
eV
Raw total energy
-18.4773
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.2024
eV
DOS at Fermi level
1.0745
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_6478_spg1

Decomposition

Sb CdSe

Computed at

2021-11-13 06:07:17.158667

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: agm002018693).

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 agm002018693
data_agm002018693
_cell_length_a     4.37258
_cell_length_b     5.72463
_cell_length_c     7.28461
_cell_angle_alpha  67.61453
_cell_angle_beta   79.02505
_cell_angle_gamma  89.30986
_cell_volume       165.15185
_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 0.26448 0.65944 0.67729 1.00000
  Cd2 Cd 0.62164 0.99354 0.01418 1.00000
  Sb1 Sb 0.45455 0.46144 0.07752 1.00000
  Sb2 Sb 0.88556 0.31083 0.38254 1.00000
  Se1 Se 0.83971 0.76486 0.42037 1.00000
  Se2 Se 0.17314 0.12328 0.73734 1.00000
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