CsGaAs3H5O12
Alexandria ALEXAlex-ID: agm005276567 · Space group: Cc (#9)
Basic Information
Formula
CsGaAs3H5O12
Alex-ID
agm005276567
Elements
5
Sites
44
Space group
Cc (#9)
Crystal system
monoclinic
Volume
550.78
ų
Cell a
4.7938
Å
Cell b
7.8036
Å
Cell c
15.5124
Å
α angle
91.28
°
β angle
85.82
°
γ angle
107.89
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
CsGaAs3H5O12
Cs
2.00 · 4.5%
Ga
2.00 · 4.5%
As
6.00 · 13.6%
H
10.00 · 22.7%
O
24.00 · 54.5%
Energy & Stability
Energy above hull
0.0079
eV/atom
Formation energy
-1.7106
eV/atom
Corrected total energy
-262.3298
eV
Raw total energy
-245.4748
eV
Electronic Structure
Indirect band gap
3.2514
eV
Direct band gap
3.2514
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB
Additional Information
Prototype ID
ABC3D5E12_1_spg9
Decomposition
CsAs2H5O8 GaAsO4
Computed at
2024-10-05 03:59:09
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: agm005276567).
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 agm005276567
data_agm005276567
_cell_length_a 4.79375
_cell_length_b 7.80363
_cell_length_c 15.51239
_cell_angle_alpha 91.28241
_cell_angle_beta 85.82147
_cell_angle_gamma 107.88749
_cell_volume 550.77909
_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 0.00987 0.99221 0.50097 1.00000
Cs2 Cs 0.01767 0.00779 0.00097 1.00000
Ga1 Ga 0.14721 0.30087 0.24806 1.00000
Ga2 Ga 0.84634 0.69913 0.74806 1.00000
As1 As 0.49909 0.99979 0.24855 1.00000
As2 As 0.49930 0.00021 0.74855 1.00000
As3 As 0.68681 0.44545 0.37509 1.00000
As4 As 0.74595 0.44343 0.11975 1.00000
As5 As 0.30253 0.55657 0.61975 1.00000
As6 As 0.24135 0.55455 0.87509 1.00000
H1 H 0.17242 0.73505 0.30871 1.00000
H2 H 0.56078 0.73509 0.18859 1.00000
H3 H 0.82570 0.26491 0.68859 1.00000
H4 H 0.43738 0.26495 0.80871 1.00000
H5 H 0.46724 0.63755 0.44486 1.00000
H6 H 0.16455 0.64701 0.06221 1.00000
H7 H 0.51754 0.35299 0.56221 1.00000
H8 H 0.82970 0.36245 0.94486 1.00000
H9 H 0.96310 0.47275 0.49347 1.00000
H10 H 0.49036 0.52725 0.99347 1.00000
O1 O 0.99100 0.49830 0.30363 1.00000
O2 O 0.50088 0.49550 0.19531 1.00000
O3 O 0.00538 0.50450 0.69531 1.00000
O4 O 0.49270 0.50170 0.80363 1.00000
O5 O 0.26637 0.86146 0.32855 1.00000
O6 O 0.59377 0.86144 0.16851 1.00000
O7 O 0.73233 0.13856 0.66851 1.00000
O8 O 0.40491 0.13854 0.82855 1.00000
O9 O 0.31522 0.11519 0.19433 1.00000
O10 O 0.79680 0.11623 0.30302 1.00000
O11 O 0.68058 0.88377 0.80302 1.00000
O12 O 0.20003 0.88481 0.69433 1.00000
O13 O 0.77473 0.37063 0.47314 1.00000
O14 O 0.59936 0.38255 0.02190 1.00000
O15 O 0.21680 0.61745 0.52190 1.00000
O16 O 0.40410 0.62937 0.97314 1.00000
O17 O 0.63890 0.65506 0.39879 1.00000
O18 O 0.00832 0.65848 0.10625 1.00000
O19 O 0.34985 0.34152 0.60625 1.00000
O20 O 0.98384 0.34494 0.89879 1.00000
O21 O 0.35845 0.29310 0.35447 1.00000
O22 O 0.92788 0.29436 0.14383 1.00000
O23 O 0.63352 0.70564 0.64383 1.00000
O24 O 0.06535 0.70690 0.85447 1.00000
