CsLi2(HO)3
Alexandria ALEXAlex-ID: agm005231890 · Space group: P2_1/m (#11)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C3D3_48_spg11
CsLi2(HO)3
2023-05-07 14:26:46.579618
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005231890).
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 agm005231890
data_agm005231890
_cell_length_a 6.14223
_cell_length_b 6.12026
_cell_length_c 7.08248
_cell_angle_alpha 60.77259
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 232.34894
_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 0.75000 0.19868 0.77839 1.00000
Cs2 Cs 0.25000 0.80132 0.22161 1.00000
Li1 Li 0.44979 0.70523 0.74743 1.00000
Li2 Li 0.94979 0.29477 0.25257 1.00000
Li3 Li 0.55021 0.29477 0.25257 1.00000
Li4 Li 0.05021 0.70523 0.74743 1.00000
H1 H 0.75000 0.63626 0.96920 1.00000
H2 H 0.25000 0.36374 0.03080 1.00000
H3 H 0.75000 0.90419 0.45446 1.00000
H4 H 0.25000 0.09581 0.54554 1.00000
H5 H 0.75000 0.67971 0.27552 1.00000
H6 H 0.25000 0.32029 0.72448 1.00000
O1 O 0.75000 0.52364 0.26905 1.00000
O2 O 0.25000 0.47636 0.73095 1.00000
O3 O 0.75000 0.02292 0.29938 1.00000
O4 O 0.25000 0.97708 0.70062 1.00000
O5 O 0.75000 0.66605 0.81840 1.00000
O6 O 0.25000 0.33395 0.18160 1.00000
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