Cs8Ge5O14
Alexandria ALEXAlex-ID: agm008017490 · Space group: R-3c (#167)
Basic Information
Formula
Cs8Ge5O14
Alex-ID
agm008017490
Elements
3
Sites
54
Space group
R-3c (#167)
Crystal system
trigonal
Volume
1,364.34
ų
Cell a
15.9022
Å
Cell b
15.9022
Å
Cell c
15.9022
Å
α angle
37.94
°
β angle
37.94
°
γ angle
37.94
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
Cs8Ge5O14
Cs
16.00 · 29.6%
Ge
10.00 · 18.5%
O
28.00 · 51.9%
Energy & Stability
Energy above hull
0.0549
eV/atom
Formation energy
-2.0530
eV/atom
Corrected total energy
-309.5699
eV
Raw total energy
-289.9058
eV
Electronic Structure
Indirect band gap
2.3555
eV
Direct band gap
2.3605
eV
DOS at Fermi level
0.0000
Total magnetisation
0.4888
μB
Additional Information
Prototype ID
A5B8C14_1_spg167
Decomposition
Cs2GeO3 Cs4Ge3O8
Computed at
2025-02-01 16:19:26
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: agm008017490).
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 agm008017490
data_agm008017490
_cell_length_a 15.90219
_cell_length_b 15.90219
_cell_length_c 15.90219
_cell_angle_alpha 37.93877
_cell_angle_beta 37.93877
_cell_angle_gamma 37.93877
_cell_volume 1364.33518
_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 0.87541 0.36242 0.16704 1.00000
Cs2 Cs 0.62459 0.33296 0.13758 1.00000
Cs3 Cs 0.12459 0.63758 0.83296 1.00000
Cs4 Cs 0.37541 0.66704 0.86242 1.00000
Cs5 Cs 0.33296 0.13758 0.62459 1.00000
Cs6 Cs 0.16704 0.87541 0.36242 1.00000
Cs7 Cs 0.66704 0.86242 0.37541 1.00000
Cs8 Cs 0.83296 0.12459 0.63758 1.00000
Cs9 Cs 0.44088 0.44088 0.44088 1.00000
Cs10 Cs 0.05912 0.05912 0.05912 1.00000
Cs11 Cs 0.55912 0.55912 0.55912 1.00000
Cs12 Cs 0.94088 0.94088 0.94088 1.00000
Cs13 Cs 0.13758 0.62459 0.33296 1.00000
Cs14 Cs 0.36242 0.16704 0.87541 1.00000
Cs15 Cs 0.86242 0.37541 0.66704 1.00000
Cs16 Cs 0.63758 0.83296 0.12459 1.00000
Ge1 Ge 0.75000 0.00887 0.49113 1.00000
Ge2 Ge 0.25000 0.99113 0.50887 1.00000
Ge3 Ge 0.70625 0.70625 0.70625 1.00000
Ge4 Ge 0.79375 0.79375 0.79375 1.00000
Ge5 Ge 0.29375 0.29375 0.29375 1.00000
Ge6 Ge 0.20625 0.20625 0.20625 1.00000
Ge7 Ge 0.00887 0.49113 0.75000 1.00000
Ge8 Ge 0.49113 0.75000 0.00887 1.00000
Ge9 Ge 0.99113 0.50887 0.25000 1.00000
Ge10 Ge 0.50887 0.25000 0.99113 1.00000
O1 O 0.83699 0.53088 0.79141 1.00000
O2 O 0.66301 0.70859 0.96912 1.00000
O3 O 0.16301 0.46912 0.20859 1.00000
O4 O 0.33699 0.29141 0.03088 1.00000
O5 O 0.58876 0.16368 0.45841 1.00000
O6 O 0.91124 0.04159 0.33632 1.00000
O7 O 0.41124 0.83632 0.54159 1.00000
O8 O 0.08876 0.95841 0.66368 1.00000
O9 O 0.16368 0.45841 0.58876 1.00000
O10 O 0.33632 0.91124 0.04159 1.00000
O11 O 0.83632 0.54159 0.41124 1.00000
O12 O 0.66368 0.08876 0.95841 1.00000
O13 O 0.45841 0.58876 0.16368 1.00000
O14 O 0.04159 0.33632 0.91124 1.00000
O15 O 0.54159 0.41124 0.83632 1.00000
O16 O 0.95841 0.66368 0.08876 1.00000
O17 O 0.79141 0.83699 0.53088 1.00000
O18 O 0.70859 0.96912 0.66301 1.00000
O19 O 0.20859 0.16301 0.46912 1.00000
O20 O 0.29141 0.03088 0.33699 1.00000
O21 O 0.33275 0.33275 0.33275 1.00000
O22 O 0.16725 0.16725 0.16725 1.00000
O23 O 0.66725 0.66725 0.66725 1.00000
O24 O 0.83275 0.83275 0.83275 1.00000
O25 O 0.96912 0.66301 0.70859 1.00000
O26 O 0.53088 0.79141 0.83699 1.00000
O27 O 0.46912 0.20859 0.16301 1.00000
O28 O 0.03088 0.33699 0.29141 1.00000
