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Cd5Sb4

Alexandria ALEX

Alex-ID: agm005503270 · Space group: I4/mmm (#139)

Basic Information

Formula
Cd5Sb4
Alex-ID
agm005503270
Elements
2
Sites
9
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
227.43
ų
Cell a
7.3084
Å
Cell b
7.3084
Å
Cell c
7.3084
Å
α angle
96.10
°
β angle
96.10
°
γ angle
141.96
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cd5Sb4
Cd
5.00 · 55.6%
Sb
4.00 · 44.4%

Energy & Stability

Energy above hull
0.1810
eV/atom
Formation energy
0.1436
eV/atom
Corrected total energy
-19.8149
eV
Raw total energy
-19.8149
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0027
eV
DOS at Fermi level
2.9440
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A4B5_47_spg71

Decomposition

CdSb Cd

Computed at

2023-03-19 12:33:33.953570

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: agm005503270).

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 agm005503270
data_agm005503270
_cell_length_a     7.30845
_cell_length_b     7.30845
_cell_length_c     7.30845
_cell_angle_alpha  96.09777
_cell_angle_beta   96.09777
_cell_angle_gamma  141.95708
_cell_volume       227.42992
_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 0.00000 1.00000
  Cd2 Cd 0.66304 0.33696 0.00000 1.00000
  Cd3 Cd 0.33696 0.66304 0.00000 1.00000
  Cd4 Cd 0.33696 0.33696 0.67393 1.00000
  Cd5 Cd 0.66304 0.66304 0.32607 1.00000
  Sb1 Sb 0.67541 0.00000 0.67541 1.00000
  Sb2 Sb 0.32459 0.00000 0.32459 1.00000
  Sb3 Sb 0.00000 0.32459 0.32459 1.00000
  Sb4 Sb 0.00000 0.67541 0.67541 1.00000
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