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CdInSb2

Alexandria ALEX

Alex-ID: agm004217536 · Space group: Cm (#8)

Basic Information

Formula
CdInSb2
Alex-ID
agm004217536
Elements
3
Sites
4
Space group
Cm (#8)
Crystal system
monoclinic
Volume
110.32
ų
Cell a
4.4565
Å
Cell b
4.4565
Å
Cell c
8.4432
Å
α angle
86.61
°
β angle
86.61
°
γ angle
41.24
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CdInSb2
Sb
2.00 · 50.0%
Cd
1.00 · 25.0%
In
1.00 · 25.0%

Energy & Stability

Energy above hull
0.1633
eV/atom
Formation energy
0.0903
eV/atom
Corrected total energy
-11.5767
eV
Raw total energy
-11.5767
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.6713
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_6982_spg12

Decomposition

InSb CdSb

Computed at

2022-12-28 04:44:47

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: agm004217536).

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 agm004217536
data_agm004217536
_cell_length_a     4.45652
_cell_length_b     4.45652
_cell_length_c     8.44322
_cell_angle_alpha  86.60537
_cell_angle_beta   86.60537
_cell_angle_gamma  41.24218
_cell_volume       110.32491
_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
  Sb1 Sb 0.99308 0.99308 0.99856 1.00000
  Sb2 Sb 0.76019 0.76019 0.74279 1.00000
  Cd1 Cd 0.50067 0.50067 0.50136 1.00000
  In1 In 0.24605 0.24605 0.25729 1.00000
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