Cs2H6CO6
Alexandria ALEXAlex-ID: agm003239396 · Space group: P2/c (#13)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C6D6_13_spg13
Cs2H6CO6
2021-12-23 19:56:41.485386
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm003239396).
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 agm003239396
data_agm003239396
_cell_length_a 6.97276
_cell_length_b 6.59319
_cell_length_c 8.87416
_cell_angle_alpha 88.92693
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 407.89823
_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
C1 C 0.67549 0.50000 0.25000 1.00000
C2 C 0.32451 0.50000 0.75000 1.00000
Cs1 Cs 0.15287 0.75651 0.07603 1.00000
Cs2 Cs 0.15287 0.24349 0.42397 1.00000
Cs3 Cs 0.84713 0.24349 0.92397 1.00000
Cs4 Cs 0.84713 0.75651 0.57603 1.00000
H1 H 0.34590 0.73254 0.52605 1.00000
H2 H 0.34590 0.26746 0.97395 1.00000
H3 H 0.65410 0.26746 0.47395 1.00000
H4 H 0.65410 0.73254 0.02605 1.00000
H5 H 0.40482 0.71797 0.35376 1.00000
H6 H 0.40482 0.28203 0.14624 1.00000
H7 H 0.59518 0.28203 0.64624 1.00000
H8 H 0.59518 0.71797 0.85376 1.00000
H9 H 0.72876 0.88080 0.23772 1.00000
H10 H 0.72876 0.11920 0.26228 1.00000
H11 H 0.27124 0.11920 0.76228 1.00000
H12 H 0.27124 0.88080 0.73772 1.00000
O1 O 0.85873 0.50000 0.25000 1.00000
O2 O 0.14127 0.50000 0.75000 1.00000
O3 O 0.57852 0.66758 0.21930 1.00000
O4 O 0.57852 0.33242 0.28070 1.00000
O5 O 0.42148 0.33242 0.78070 1.00000
O6 O 0.42148 0.66758 0.71930 1.00000
O7 O 0.29709 0.75537 0.42220 1.00000
O8 O 0.29709 0.24463 0.07780 1.00000
O9 O 0.70291 0.24463 0.57780 1.00000
O10 O 0.70291 0.75537 0.92220 1.00000
O11 O 0.81557 0.00000 0.25000 1.00000
O12 O 0.18443 0.00000 0.75000 1.00000
