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CdSb5

Alexandria ALEX

Alex-ID: agm005443606 · Space group: P-62m (#189)

Basic Information

Formula
CdSb5
Alex-ID
agm005443606
Elements
2
Sites
6
Space group
P-62m (#189)
Crystal system
hexagonal
Volume
163.09
ų
Cell a
5.8393
Å
Cell b
5.8393
Å
Cell c
5.5230
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CdSb5
Cd
1.00 · 16.7%
Sb
5.00 · 83.3%

Energy & Stability

Energy above hull
0.2426
eV/atom
Formation energy
0.2285
eV/atom
Corrected total energy
-20.1644
eV
Raw total energy
-20.1644
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.2410
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5_0_spg189

Decomposition

CdSb Sb

Computed at

2023-03-19 08:10:59.991627

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: agm005443606).

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 agm005443606
data_agm005443606
_cell_length_a     5.83931
_cell_length_b     5.83931
_cell_length_c     5.52298
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       163.09030
_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 0.00000 0.00000 0.50000 1.00000
  Sb1 Sb 0.69355 0.00000 0.00000 1.00000
  Sb2 Sb 0.30645 0.30645 0.00000 1.00000
  Sb3 Sb 0.00000 0.69355 0.00000 1.00000
  Sb4 Sb 0.66667 0.33333 0.50000 1.00000
  Sb5 Sb 0.33333 0.66667 0.50000 1.00000
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