Navigation

HEAS Data Platform · Materials Science Database

Cs5Sb3

Alexandria ALEX

Alex-ID: agm049299516 · Space group: Pbam (#55)

Basic Information

Formula
Cs5Sb3
Alex-ID
agm049299516
Elements
2
Sites
16
Space group
Pbam (#55)
Crystal system
orthorhombic
Volume
742.12
ų
Cell a
5.3887
Å
Cell b
8.2896
Å
Cell c
16.6134
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs5Sb3
Cs
10.00 · 62.5%
Sb
6.00 · 37.5%

Energy & Stability

Energy above hull
0.2087
eV/atom
Formation energy
-0.2129
eV/atom
Corrected total energy
-36.7052
eV
Raw total energy
-36.7052
eV

Electronic Structure

Indirect band gap
0.3388
eV
Direct band gap
0.3620
eV
DOS at Fermi level
2.3827
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B5_55_spg55

Decomposition

Cs2Sb Cs5Sb4

Computed at

2025-01-14 20:35:12

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: agm049299516).

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 agm049299516
data_agm049299516
_cell_length_a     5.38872
_cell_length_b     8.28956
_cell_length_c     16.61339
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       742.12274
_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
  Cs1 Cs 0.00000 0.00000 0.50000 1.00000
  Cs2 Cs 0.00000 0.50000 0.00000 1.00000
  Cs3 Cs 0.00000 0.51597 0.26622 1.00000
  Cs4 Cs 0.00000 0.48403 0.73378 1.00000
  Cs5 Cs 0.00000 0.98403 0.76622 1.00000
  Cs6 Cs 0.00000 0.01597 0.23378 1.00000
  Cs7 Cs 0.50000 0.26132 0.38694 1.00000
  Cs8 Cs 0.50000 0.73868 0.61306 1.00000
  Cs9 Cs 0.50000 0.23868 0.88694 1.00000
  Cs10 Cs 0.50000 0.76132 0.11306 1.00000
  Sb1 Sb 0.00000 0.00000 0.00000 1.00000
  Sb2 Sb 0.00000 0.50000 0.50000 1.00000
  Sb3 Sb 0.50000 0.21362 0.10710 1.00000
  Sb4 Sb 0.50000 0.78638 0.89290 1.00000
  Sb5 Sb 0.50000 0.28638 0.60710 1.00000
  Sb6 Sb 0.50000 0.71362 0.39290 1.00000
Get direct link