LiCuH2
Alexandria ALEXAlex-ID: agm005687688 · Space group: P-1 (#2)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC2_789_spg15
Li3CuH4 CuH4 Cu
2023-07-10 18:16:07.182818
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005687688).
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 agm005687688
data_agm005687688
_cell_length_a 4.84899
_cell_length_b 4.64159
_cell_length_c 5.26436
_cell_angle_alpha 121.70760
_cell_angle_beta 122.64411
_cell_angle_gamma 84.47752
_cell_volume 81.92580
_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 0.39067 0.04089 0.71358 1.00000
Li2 Li 0.60933 0.95911 0.28642 1.00000
Cu1 Cu 0.95948 0.73936 0.97604 1.00000
Cu2 Cu 0.04052 0.26064 0.02396 1.00000
H1 H 0.13410 0.88600 0.83019 1.00000
H2 H 0.69314 0.35268 0.74565 1.00000
H3 H 0.86590 0.11400 0.16981 1.00000
H4 H 0.30686 0.64732 0.25435 1.00000
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