CsHC2
Alexandria ALEXAlex-ID: agm005251941 · Space group: R3c (#161)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC2_764_spg161
H4C CsH CsC8
2023-05-09 13:52:50.167369
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005251941).
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 agm005251941
data_agm005251941
_cell_length_a 9.15704
_cell_length_b 9.15704
_cell_length_c 9.15704
_cell_angle_alpha 109.18542
_cell_angle_beta 109.18542
_cell_angle_gamma 109.18542
_cell_volume 597.24885
_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 0.73702 0.38293 0.25982 1.00000
Cs2 Cs 0.25982 0.73702 0.38293 1.00000
Cs3 Cs 0.38293 0.25982 0.73702 1.00000
Cs4 Cs 0.23702 0.75982 0.88293 1.00000
Cs5 Cs 0.88293 0.23702 0.75982 1.00000
Cs6 Cs 0.75982 0.88293 0.23702 1.00000
H1 H 0.64239 0.79308 0.81289 1.00000
H2 H 0.81289 0.64239 0.79308 1.00000
H3 H 0.79308 0.81289 0.64239 1.00000
H4 H 0.14239 0.31289 0.29308 1.00000
H5 H 0.29308 0.14239 0.31289 1.00000
H6 H 0.31289 0.29308 0.14239 1.00000
C1 C 0.33126 0.40032 0.11283 1.00000
C2 C 0.40032 0.11283 0.33126 1.00000
C3 C 0.11283 0.33126 0.40032 1.00000
C4 C 0.90032 0.83126 0.61283 1.00000
C5 C 0.83126 0.61283 0.90032 1.00000
C6 C 0.61283 0.90032 0.83126 1.00000
C7 C 0.35507 0.52290 0.07650 1.00000
C8 C 0.52290 0.07650 0.35507 1.00000
C9 C 0.07650 0.35507 0.52290 1.00000
C10 C 0.02290 0.85507 0.57650 1.00000
C11 C 0.85507 0.57650 0.02290 1.00000
C12 C 0.57650 0.02290 0.85507 1.00000
