CsB5(H2O3)4
Alexandria ALEXAlex-ID: agm005243356 · Space group: C2/c (#15)
Basic Information
Formula
CsB5(H2O3)4
Alex-ID
agm005243356
Elements
4
Sites
52
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
605.09
ų
Cell a
7.2824
Å
Cell b
7.2824
Å
Cell c
11.8543
Å
α angle
91.92
°
β angle
91.92
°
γ angle
105.43
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
CsB5(H2O3)4
Cs
2.00 · 3.8%
B
10.00 · 19.2%
H
16.00 · 30.8%
O
24.00 · 46.2%
Energy & Stability
Energy above hull
0.0007
eV/atom
Formation energy
-2.1769
eV/atom
Corrected total energy
-352.5196
eV
Raw total energy
-335.6646
eV
Electronic Structure
Indirect band gap
5.6138
eV
Direct band gap
5.6138
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB
Additional Information
Prototype ID
AB5C8D12_5_spg15
Decomposition
CsB5(H2O3)4
Computed at
2022-12-16 03:49:28.673817
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: agm005243356).
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 agm005243356
data_agm005243356
_cell_length_a 7.28240
_cell_length_b 7.28240
_cell_length_c 11.85433
_cell_angle_alpha 91.91783
_cell_angle_beta 91.91783
_cell_angle_gamma 105.42962
_cell_volume 605.09098
_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 0.70856 0.29144 0.75000 1.00000
Cs2 Cs 0.29144 0.70856 0.25000 1.00000
B1 B 0.78520 0.21480 0.25000 1.00000
B2 B 0.21480 0.78520 0.75000 1.00000
B3 B 0.98089 0.24994 0.43154 1.00000
B4 B 0.75006 0.01911 0.06846 1.00000
B5 B 0.01911 0.75006 0.56846 1.00000
B6 B 0.24994 0.98089 0.93154 1.00000
B7 B 0.64479 0.22471 0.44030 1.00000
B8 B 0.77529 0.35521 0.05970 1.00000
B9 B 0.35521 0.77529 0.55970 1.00000
B10 B 0.22471 0.64479 0.94030 1.00000
H1 H 0.18433 0.39453 0.75508 1.00000
H2 H 0.60547 0.81567 0.74492 1.00000
H3 H 0.81567 0.60547 0.24492 1.00000
H4 H 0.39453 0.18433 0.25508 1.00000
H5 H 0.18323 0.17200 0.75072 1.00000
H6 H 0.82800 0.81677 0.74928 1.00000
H7 H 0.81677 0.82800 0.24928 1.00000
H8 H 0.17200 0.18323 0.25072 1.00000
H9 H 0.14630 0.26913 0.57240 1.00000
H10 H 0.73087 0.85370 0.92760 1.00000
H11 H 0.85370 0.73087 0.42760 1.00000
H12 H 0.26913 0.14630 0.07240 1.00000
H13 H 0.37659 0.23725 0.48038 1.00000
H14 H 0.76275 0.62341 0.01962 1.00000
H15 H 0.62341 0.76275 0.51962 1.00000
H16 H 0.23725 0.37659 0.98038 1.00000
O1 O 0.82178 0.24048 0.49458 1.00000
O2 O 0.75952 0.17822 0.00542 1.00000
O3 O 0.17822 0.75952 0.50542 1.00000
O4 O 0.24048 0.82178 0.99458 1.00000
O5 O 0.62340 0.20520 0.32475 1.00000
O6 O 0.79480 0.37660 0.17525 1.00000
O7 O 0.37660 0.79480 0.67525 1.00000
O8 O 0.20520 0.62340 0.82475 1.00000
O9 O 0.96965 0.24767 0.31582 1.00000
O10 O 0.75233 0.03035 0.18418 1.00000
O11 O 0.03035 0.75233 0.68418 1.00000
O12 O 0.24767 0.96965 0.81582 1.00000
O13 O 0.15270 0.26528 0.48726 1.00000
O14 O 0.73472 0.84730 0.01274 1.00000
O15 O 0.84730 0.73472 0.51274 1.00000
O16 O 0.26528 0.15270 0.98726 1.00000
O17 O 0.50327 0.23196 0.51115 1.00000
O18 O 0.76804 0.49673 0.98885 1.00000
O19 O 0.49673 0.76804 0.48885 1.00000
O20 O 0.23196 0.50327 0.01115 1.00000
O21 O 0.14276 0.27220 0.71009 1.00000
O22 O 0.72780 0.85724 0.78991 1.00000
O23 O 0.85724 0.72780 0.28991 1.00000
O24 O 0.27220 0.14276 0.21009 1.00000
