Cs4Si3O8
Alexandria ALEXAlex-ID: agm005244698 · Space group: P-1 (#2)
Basic Information
Formula
Cs4Si3O8
Alex-ID
agm005244698
Elements
3
Sites
60
Space group
P-1 (#2)
Crystal system
triclinic
Volume
1,256.48
ų
Cell a
9.5149
Å
Cell b
11.2998
Å
Cell c
13.6863
Å
α angle
101.48
°
β angle
100.71
°
γ angle
114.09
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
Cs4Si3O8
Cs
16.00 · 26.7%
Si
12.00 · 20.0%
O
32.00 · 53.3%
Energy & Stability
Energy above hull
0.0000
eV/atom
Formation energy
-2.8077
eV/atom
Corrected total energy
-405.9008
eV
Raw total energy
-383.4275
eV
Electronic Structure
Indirect band gap
3.6411
eV
Direct band gap
3.6411
eV
DOS at Fermi level
0.0000
Total magnetisation
0.1440
μB
Additional Information
Prototype ID
A3B4C8_29_spg2
Decomposition
Cs4Si3O8
Computed at
2023-04-17 14:06:15.712012
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: agm005244698).
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 agm005244698
data_agm005244698
_cell_length_a 9.51486
_cell_length_b 11.29984
_cell_length_c 13.68628
_cell_angle_alpha 101.47701
_cell_angle_beta 100.71304
_cell_angle_gamma 114.08662
_cell_volume 1256.47749
_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 0.60476 0.26856 0.75042 1.00000
Cs2 Cs 0.39524 0.73144 0.24958 1.00000
Cs3 Cs 0.95914 0.72767 0.24333 1.00000
Cs4 Cs 0.04086 0.27233 0.75667 1.00000
Cs5 Cs 0.38210 0.90018 0.82923 1.00000
Cs6 Cs 0.61790 0.09982 0.17077 1.00000
Cs7 Cs 0.93383 0.90176 0.82888 1.00000
Cs8 Cs 0.06617 0.09824 0.17112 1.00000
Cs9 Cs 0.60951 0.92401 0.59116 1.00000
Cs10 Cs 0.39049 0.07599 0.40884 1.00000
Cs11 Cs 0.37468 0.25916 0.99328 1.00000
Cs12 Cs 0.62532 0.74084 0.00672 1.00000
Cs13 Cs 0.92455 0.54510 0.64044 1.00000
Cs14 Cs 0.07545 0.45490 0.35956 1.00000
Cs15 Cs 0.43376 0.55812 0.65810 1.00000
Cs16 Cs 0.56624 0.44188 0.34190 1.00000
Si1 Si 0.81858 0.95186 0.35737 1.00000
Si2 Si 0.18142 0.04814 0.64263 1.00000
Si3 Si 0.19146 0.79026 0.52161 1.00000
Si4 Si 0.80854 0.20974 0.47839 1.00000
Si5 Si 0.86532 0.79447 0.51553 1.00000
Si6 Si 0.13468 0.20553 0.48447 1.00000
Si7 Si 0.19711 0.59884 0.93506 1.00000
Si8 Si 0.80289 0.40116 0.06494 1.00000
Si9 Si 0.80636 0.14020 0.94214 1.00000
Si10 Si 0.19364 0.85980 0.05786 1.00000
Si11 Si 0.87467 0.59924 0.92722 1.00000
Si12 Si 0.12533 0.40076 0.07278 1.00000
O1 O 0.98232 0.94749 0.60487 1.00000
O2 O 0.01768 0.05251 0.39513 1.00000
O3 O 0.78467 0.82402 0.40920 1.00000
O4 O 0.21533 0.17598 0.59080 1.00000
O5 O 0.74774 0.89244 0.23346 1.00000
O6 O 0.25226 0.10756 0.76654 1.00000
O7 O 0.26380 0.95877 0.58797 1.00000
O8 O 0.73620 0.04123 0.41203 1.00000
O9 O 0.74927 0.21846 0.58132 1.00000
O10 O 0.25073 0.78154 0.41868 1.00000
O11 O 0.23887 0.71393 0.59956 1.00000
O12 O 0.76113 0.28607 0.40044 1.00000
O13 O 0.98723 0.73206 0.48404 1.00000
O14 O 0.01277 0.26794 0.51596 1.00000
O15 O 0.72928 0.69660 0.55557 1.00000
O16 O 0.27072 0.30340 0.44443 1.00000
O17 O 0.99814 0.54223 0.88790 1.00000
O18 O 0.00186 0.45777 0.11210 1.00000
O19 O 0.77793 0.49876 0.99275 1.00000
O20 O 0.22207 0.50124 0.00725 1.00000
O21 O 0.28001 0.59340 0.84459 1.00000
O22 O 0.71999 0.40660 0.15541 1.00000
O23 O 0.72671 0.24560 0.98189 1.00000
O24 O 0.27329 0.75440 0.01811 1.00000
O25 O 0.74972 0.08707 0.81631 1.00000
O26 O 0.25028 0.91293 0.18369 1.00000
O27 O 0.76564 0.02483 0.00012 1.00000
O28 O 0.23436 0.97517 0.99988 1.00000
O29 O 0.99040 0.75269 0.01420 1.00000
O30 O 0.00960 0.24731 0.98580 1.00000
O31 O 0.75000 0.59843 0.83122 1.00000
O32 O 0.25000 0.40157 0.16878 1.00000
