Cs8CdO3
Alexandria ALEXAlex-ID: agm071497746 · Space group: P4_332 (#212)
Basic Information
Formula
Cs8CdO3
Alex-ID
agm071497746
Elements
3
Sites
48
Space group
P4_332 (#212)
Crystal system
cubic
Volume
2,450.69
ų
Cell a
13.4823
Å
Cell b
13.4823
Å
Cell c
13.4823
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
Cs8CdO3
Cs
32.00 · 66.7%
Cd
4.00 · 8.3%
O
12.00 · 25.0%
Energy & Stability
Energy above hull
0.0416
eV/atom
Formation energy
-0.9051
eV/atom
Corrected total energy
-134.0416
eV
Raw total energy
-125.6141
eV
Electronic Structure
Indirect band gap
0.0238
eV
Direct band gap
0.0238
eV
DOS at Fermi level
26.8190
Total magnetisation
-0.0027
μB
Additional Information
Prototype ID
AB3C8_21_spg212
Decomposition
CsCd11 Cs3O Cs2O
Computed at
2024-09-12 20:17:40.265856
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: agm071497746).
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 agm071497746
data_agm071497746
_cell_length_a 13.48226
_cell_length_b 13.48226
_cell_length_c 13.48226
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 2450.69101
_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 0.91233 0.29138 0.83791 1.00000
Cs2 Cs 0.58767 0.70862 0.33791 1.00000
Cs3 Cs 0.08767 0.79138 0.66209 1.00000
Cs4 Cs 0.41233 0.20862 0.16209 1.00000
Cs5 Cs 0.83791 0.91233 0.29138 1.00000
Cs6 Cs 0.33791 0.58767 0.70862 1.00000
Cs7 Cs 0.66209 0.08767 0.79138 1.00000
Cs8 Cs 0.16209 0.41233 0.20862 1.00000
Cs9 Cs 0.29138 0.83791 0.91233 1.00000
Cs10 Cs 0.70862 0.33791 0.58767 1.00000
Cs11 Cs 0.79138 0.66209 0.08767 1.00000
Cs12 Cs 0.20862 0.16209 0.41233 1.00000
Cs13 Cs 0.54138 0.66233 0.91209 1.00000
Cs14 Cs 0.95862 0.33767 0.41209 1.00000
Cs15 Cs 0.04138 0.83767 0.08791 1.00000
Cs16 Cs 0.45862 0.16233 0.58791 1.00000
Cs17 Cs 0.16233 0.58791 0.45862 1.00000
Cs18 Cs 0.83767 0.08791 0.04138 1.00000
Cs19 Cs 0.33767 0.41209 0.95862 1.00000
Cs20 Cs 0.66233 0.91209 0.54138 1.00000
Cs21 Cs 0.08791 0.04138 0.83767 1.00000
Cs22 Cs 0.58791 0.45862 0.16233 1.00000
Cs23 Cs 0.91209 0.54138 0.66233 1.00000
Cs24 Cs 0.41209 0.95862 0.33767 1.00000
Cs25 Cs 0.38591 0.38591 0.38591 1.00000
Cs26 Cs 0.11409 0.61409 0.88591 1.00000
Cs27 Cs 0.61409 0.88591 0.11409 1.00000
Cs28 Cs 0.88591 0.11409 0.61409 1.00000
Cs29 Cs 0.63591 0.13591 0.36409 1.00000
Cs30 Cs 0.86409 0.86409 0.86409 1.00000
Cs31 Cs 0.13591 0.36409 0.63591 1.00000
Cs32 Cs 0.36409 0.63591 0.13591 1.00000
Cd1 Cd 0.12500 0.12500 0.12500 1.00000
Cd2 Cd 0.37500 0.87500 0.62500 1.00000
Cd3 Cd 0.87500 0.62500 0.37500 1.00000
Cd4 Cd 0.62500 0.37500 0.87500 1.00000
O1 O 0.12500 0.58311 0.66689 1.00000
O2 O 0.37500 0.41689 0.16689 1.00000
O3 O 0.87500 0.08311 0.83311 1.00000
O4 O 0.62500 0.91689 0.33311 1.00000
O5 O 0.66689 0.12500 0.58311 1.00000
O6 O 0.16689 0.37500 0.41689 1.00000
O7 O 0.83311 0.87500 0.08311 1.00000
O8 O 0.33311 0.62500 0.91689 1.00000
O9 O 0.58311 0.66689 0.12500 1.00000
O10 O 0.41689 0.16689 0.37500 1.00000
O11 O 0.08311 0.83311 0.87500 1.00000
O12 O 0.91689 0.33311 0.62500 1.00000
