Li3Cu2(H2Cl)2
Alexandria ALEXAlex-ID: agm004490263 · Space group: I4/mmm (#139)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
A2B2C3D4_49_spg139
Li3CuH4 CuH4 LiHCl Cu
2022-06-17 22:15:58.549030
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm004490263).
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 agm004490263
data_agm004490263
_cell_length_a 3.41110
_cell_length_b 3.41110
_cell_length_c 11.53267
_cell_angle_alpha 98.50459
_cell_angle_beta 98.50459
_cell_angle_gamma 90.00000
_cell_volume 131.22196
_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
Li1 Li 0.00000 0.00000 0.00000 1.00000
Li2 Li 0.19512 0.19512 0.39025 1.00000
Li3 Li 0.80488 0.80488 0.60975 1.00000
Cu1 Cu 0.43848 0.43848 0.87695 1.00000
Cu2 Cu 0.56152 0.56152 0.12305 1.00000
H1 H 0.44109 0.94110 0.88219 1.00000
H2 H 0.94109 0.44110 0.88219 1.00000
H3 H 0.05891 0.55890 0.11781 1.00000
H4 H 0.55891 0.05890 0.11781 1.00000
Cl1 Cl 0.31062 0.31061 0.62123 1.00000
Cl2 Cl 0.68938 0.68939 0.37877 1.00000
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