Cs5Sb8
Alexandria ALEXAlex-ID: agm005285090 · Space group: P2_1/c (#14)
Basic Information
Formula
Cs5Sb8
Alex-ID
agm005285090
Elements
2
Sites
52
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
2,453.88
ų
Cell a
11.6822
Å
Cell b
7.4600
Å
Cell c
28.3840
Å
α angle
82.76
°
β angle
90.00
°
γ angle
90.00
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
Cs5Sb8
Cs
20.00 · 38.5%
Sb
32.00 · 61.5%
Energy & Stability
Energy above hull
0.0014
eV/atom
Formation energy
-0.3711
eV/atom
Corrected total energy
-168.3401
eV
Raw total energy
-168.3401
eV
Electronic Structure
Indirect band gap
0.6425
eV
Direct band gap
0.6425
eV
DOS at Fermi level
-0.9960
Total magnetisation
0.0000
μB
Additional Information
Prototype ID
A5B8_16_spg14
Decomposition
CsSb2 CsSb
Computed at
2023-05-04 18:39:21.535774
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: agm005285090).
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
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Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm005285090
data_agm005285090
_cell_length_a 11.68218
_cell_length_b 7.45997
_cell_length_c 28.38402
_cell_angle_alpha 82.75502
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 2453.88076
_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 0.56652 0.47137 0.42480 1.00000
Cs2 Cs 0.39591 0.74350 0.97968 1.00000
Cs3 Cs 0.80712 0.23184 0.68738 1.00000
Cs4 Cs 0.60409 0.25650 0.02032 1.00000
Cs5 Cs 0.53881 0.70477 0.25852 1.00000
Cs6 Cs 0.19288 0.76816 0.31262 1.00000
Cs7 Cs 0.81479 0.98132 0.37615 1.00000
Cs8 Cs 0.96119 0.70477 0.75852 1.00000
Cs9 Cs 0.68521 0.98132 0.87615 1.00000
Cs10 Cs 0.69288 0.23184 0.18738 1.00000
Cs11 Cs 0.18521 0.01868 0.62385 1.00000
Cs12 Cs 0.31479 0.01868 0.12385 1.00000
Cs13 Cs 0.46119 0.29523 0.74148 1.00000
Cs14 Cs 0.30712 0.76816 0.81262 1.00000
Cs15 Cs 0.93348 0.47137 0.92480 1.00000
Cs16 Cs 0.10409 0.74350 0.47968 1.00000
Cs17 Cs 0.43348 0.52863 0.57520 1.00000
Cs18 Cs 0.89591 0.25650 0.52032 1.00000
Cs19 Cs 0.06652 0.52863 0.07520 1.00000
Cs20 Cs 0.03881 0.29523 0.24148 1.00000
Sb1 Sb 0.69457 0.49315 0.81714 1.00000
Sb2 Sb 0.75042 0.76336 0.52460 1.00000
Sb3 Sb 0.14286 0.30188 0.83585 1.00000
Sb4 Sb 0.12755 0.18602 0.74399 1.00000
Sb5 Sb 0.64020 0.80942 0.11263 1.00000
Sb6 Sb 0.52197 0.01141 0.62522 1.00000
Sb7 Sb 0.64286 0.69812 0.66415 1.00000
Sb8 Sb 0.59549 0.06254 0.52781 1.00000
Sb9 Sb 0.19457 0.50685 0.68286 1.00000
Sb10 Sb 0.97803 0.01141 0.12522 1.00000
Sb11 Sb 0.14020 0.19058 0.38737 1.00000
Sb12 Sb 0.80543 0.49315 0.31714 1.00000
Sb13 Sb 0.37245 0.18602 0.24399 1.00000
Sb14 Sb 0.30543 0.50685 0.18286 1.00000
Sb15 Sb 0.47803 0.98859 0.37478 1.00000
Sb16 Sb 0.03473 0.52957 0.60811 1.00000
Sb17 Sb 0.25042 0.23664 0.97540 1.00000
Sb18 Sb 0.24958 0.23664 0.47540 1.00000
Sb19 Sb 0.85980 0.80942 0.61263 1.00000
Sb20 Sb 0.85714 0.69812 0.16415 1.00000
Sb21 Sb 0.62755 0.81398 0.75601 1.00000
Sb22 Sb 0.87245 0.81398 0.25601 1.00000
Sb23 Sb 0.40451 0.93746 0.47219 1.00000
Sb24 Sb 0.46527 0.52957 0.10811 1.00000
Sb25 Sb 0.90451 0.06254 0.02781 1.00000
Sb26 Sb 0.53473 0.47043 0.89189 1.00000
Sb27 Sb 0.02197 0.98859 0.87478 1.00000
Sb28 Sb 0.09549 0.93746 0.97219 1.00000
Sb29 Sb 0.35980 0.19058 0.88737 1.00000
Sb30 Sb 0.96527 0.47043 0.39189 1.00000
Sb31 Sb 0.74958 0.76336 0.02460 1.00000
Sb32 Sb 0.35714 0.30188 0.33585 1.00000
