Li8CaCu4
Alexandria ALEXAlex-ID: agm003672022 · Space group: I4/mmm (#139)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB4C8_2_spg139
Li6CaCu6 CaCu Li
2022-04-20 22:06:27.702585
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm003672022).
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 agm003672022
data_agm003672022
_cell_length_a 5.03962
_cell_length_b 7.00044
_cell_length_c 7.00044
_cell_angle_alpha 82.55557
_cell_angle_beta 68.90283
_cell_angle_gamma 68.90283
_cell_volume 214.97370
_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 1.00000 0.34748 0.65252 1.00000
Li2 Li 0.00000 0.65252 0.34748 1.00000
Li3 Li 0.34748 0.65252 0.65252 1.00000
Li4 Li 0.65252 0.34748 0.34748 1.00000
Li5 Li 0.50000 0.77414 0.22586 1.00000
Li6 Li 0.50000 0.22586 0.77414 1.00000
Li7 Li 0.27414 0.22586 0.22586 1.00000
Li8 Li 0.72586 0.77414 0.77414 1.00000
Ca1 Ca 0.00000 0.00000 0.00000 1.00000
Cu1 Cu 0.00000 0.00000 0.50000 1.00000
Cu2 Cu 0.50000 0.00000 0.50000 1.00000
Cu3 Cu 0.00000 0.50000 0.00000 1.00000
Cu4 Cu 0.50000 0.50000 0.00000 1.00000
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