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Cd6Sb5

Alexandria ALEX

Alex-ID: agm005259384 · Space group: R-3c (#167)

Alexandria Database API

Basic Information

Formula
Cd6Sb5
Alex-ID
agm005259384
Elements
2
Sites
22
Space group
R-3c (#167)
Crystal system
trigonal
Volume
1,452.03
ų
Cell a
13.1412
Å
Cell b
13.1412
Å
Cell c
13.1412
Å
α angle
113.25
°
β angle
113.25
°
γ angle
113.25
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cd6Sb5
Cd
12.00 · 54.5%
Sb
10.00 · 45.5%

Energy & Stability

Energy above hull
0.5031
eV/atom
Formation energy
0.4648
eV/atom
Corrected total energy
-42.0813
eV
Raw total energy
-42.0813
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
17.7313
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A5B6_35_spg167

Decomposition

CdSb Cd

Computed at

2023-05-08 23:34:03.632337

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: agm005259384).

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 agm005259384
data_agm005259384
_cell_length_a     13.14123
_cell_length_b     13.14123
_cell_length_c     13.14123
_cell_angle_alpha  113.25231
_cell_angle_beta   113.25231
_cell_angle_gamma  113.25231
_cell_volume       1452.03212
_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 0.93755 0.06079 0.50496 1.00000
  Cd2 Cd 0.56079 0.43755 0.00496 1.00000
  Cd3 Cd 0.43921 0.56245 0.99504 1.00000
  Cd4 Cd 0.56245 0.99504 0.43921 1.00000
  Cd5 Cd 0.49504 0.06245 0.93921 1.00000
  Cd6 Cd 0.00496 0.56079 0.43755 1.00000
  Cd7 Cd 0.06079 0.50496 0.93755 1.00000
  Cd8 Cd 0.50496 0.93755 0.06079 1.00000
  Cd9 Cd 0.99504 0.43921 0.56245 1.00000
  Cd10 Cd 0.06245 0.93921 0.49504 1.00000
  Cd11 Cd 0.93921 0.49504 0.06245 1.00000
  Cd12 Cd 0.43755 0.00496 0.56079 1.00000
  Sb1 Sb 0.11250 0.75000 0.38750 1.00000
  Sb2 Sb 0.38750 0.11250 0.75000 1.00000
  Sb3 Sb 0.87500 0.87500 0.87500 1.00000
  Sb4 Sb 0.62500 0.62500 0.62500 1.00000
  Sb5 Sb 0.88750 0.25000 0.61250 1.00000
  Sb6 Sb 0.25000 0.61250 0.88750 1.00000
  Sb7 Sb 0.61250 0.88750 0.25000 1.00000
  Sb8 Sb 0.37500 0.37500 0.37500 1.00000
  Sb9 Sb 0.75000 0.38750 0.11250 1.00000
  Sb10 Sb 0.12500 0.12500 0.12500 1.00000
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