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CdSbSe

Alexandria ALEX

Alex-ID: agm002018699 · Space group: R3m (#160)

Basic Information

Formula
CdSbSe
Alex-ID
agm002018699
Elements
3
Sites
12
Space group
R3m (#160)
Crystal system
trigonal
Volume
369.50
ų
Cell a
11.5845
Å
Cell b
4.3452
Å
Cell c
7.5188
Å
α angle
90.00
°
β angle
102.50
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CdSbSe
Cd
4.00 · 33.3%
Sb
4.00 · 33.3%
Se
4.00 · 33.3%

Energy & Stability

Energy above hull
0.0635
eV/atom
Formation energy
-0.3508
eV/atom
Corrected total energy
-38.3561
eV
Raw total energy
-38.3561
eV

Electronic Structure

Indirect band gap
0.2846
eV
Direct band gap
0.6979
eV
DOS at Fermi level
0.4662
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_6088_spg8

Decomposition

Sb CdSe

Computed at

2021-11-13 06:09:12.533090

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: agm002018699).

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 agm002018699
data_agm002018699
_cell_length_a     11.58453
_cell_length_b     4.34518
_cell_length_c     7.51878
_cell_angle_alpha  90.00000
_cell_angle_beta   102.50355
_cell_angle_gamma  90.00000
_cell_volume       369.49555
_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 0.40839 0.00000 0.36762 1.00000
  Cd2 Cd 0.40839 0.50000 0.86762 1.00000
  Cd3 Cd 0.08854 0.00000 0.59560 1.00000
  Cd4 Cd 0.08854 0.50000 0.09560 1.00000
  Sb1 Sb 0.83209 0.00000 0.50820 1.00000
  Sb2 Sb 0.83209 0.50000 0.00820 1.00000
  Sb3 Sb 0.69745 0.00000 0.12975 1.00000
  Sb4 Sb 0.69745 0.50000 0.62975 1.00000
  Se1 Se 0.49588 0.00000 0.73018 1.00000
  Se2 Se 0.49588 0.50000 0.23018 1.00000
  Se3 Se 0.16840 0.00000 0.28862 1.00000
  Se4 Se 0.16840 0.50000 0.78862 1.00000
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