Navigation

HEAS Data Platform · Materials Science Database

CdInSb

Alexandria ALEX

Alex-ID: agm005685340 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
CdInSb
Alex-ID
agm005685340
Elements
3
Sites
6
Space group
R-3m (#166)
Crystal system
trigonal
Volume
177.71
ų
Cell a
4.7340
Å
Cell b
4.7340
Å
Cell c
9.5702
Å
α angle
89.83
°
β angle
104.44
°
γ angle
120.13
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CdInSb
Cd
2.00 · 33.3%
In
2.00 · 33.3%
Sb
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0707
eV/atom
Formation energy
0.0014
eV/atom
Corrected total energy
-15.6227
eV
Raw total energy
-15.6227
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.3979
eV
DOS at Fermi level
1.5057
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_73_spg166

Decomposition

InSb Cd

Computed at

2023-06-17 03:46:07.009503

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: agm005685340).

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 agm005685340
data_agm005685340
_cell_length_a     4.73400
_cell_length_b     4.73400
_cell_length_c     9.57025
_cell_angle_alpha  89.82663
_cell_angle_beta   104.43889
_cell_angle_gamma  120.13488
_cell_volume       177.70912
_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 0.39956 0.19975 0.59932 1.00000
  Cd2 Cd 0.60044 0.80025 0.40068 1.00000
  In1 In 0.27043 0.63506 0.90548 1.00000
  In2 In 0.72957 0.36494 0.09452 1.00000
  Sb1 Sb 0.18009 0.09016 0.27024 1.00000
  Sb2 Sb 0.81991 0.90984 0.72976 1.00000
Get direct link