CsHCO3
Alexandria ALEXAlex-ID: agm005262129 · Space group: P2_1/c (#14)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABCD3_848_spg14
CsHCO3
2023-05-09 16:09:04.013079
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005262129).
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
@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
Loading 3D structure…
# CIF generated by HEAS from Alexandria entry agm005262129
data_agm005262129
_cell_length_a 11.61457
_cell_length_b 4.41036
_cell_length_c 8.19527
_cell_angle_alpha 73.79703
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 403.12282
_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 0.83455 0.42968 0.90820 1.00000
Cs2 Cs 0.66545 0.42968 0.40820 1.00000
Cs3 Cs 0.16545 0.57032 0.09180 1.00000
Cs4 Cs 0.33455 0.57032 0.59180 1.00000
H1 H 0.90878 0.96642 0.52406 1.00000
H2 H 0.59122 0.96642 0.02406 1.00000
H3 H 0.09122 0.03358 0.47594 1.00000
H4 H 0.40878 0.03358 0.97594 1.00000
C1 C 0.94082 0.86300 0.30731 1.00000
C2 C 0.55918 0.86300 0.80731 1.00000
C3 C 0.05918 0.13700 0.69269 1.00000
C4 C 0.44082 0.13700 0.19269 1.00000
O1 O 0.89884 0.76678 0.18881 1.00000
O2 O 0.60116 0.76678 0.68881 1.00000
O3 O 0.10116 0.23322 0.81119 1.00000
O4 O 0.39884 0.23322 0.31119 1.00000
O5 O 0.04700 0.93501 0.32096 1.00000
O6 O 0.45300 0.93501 0.82096 1.00000
O7 O 0.95300 0.06499 0.67904 1.00000
O8 O 0.54700 0.06499 0.17904 1.00000
O9 O 0.86601 0.89530 0.43030 1.00000
O10 O 0.63399 0.89530 0.93030 1.00000
O11 O 0.13399 0.10470 0.56970 1.00000
O12 O 0.36601 0.10470 0.06970 1.00000
