LiCa3Si2
Alexandria ALEXAlex-ID: agm005674020 · Space group: Cmcm (#63)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C3_2057_spg63
Ca5Si3 Li2CaSi
2023-08-22 12:17:01.552815
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005674020).
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 agm005674020
data_agm005674020
_cell_length_a 7.98600
_cell_length_b 9.87986
_cell_length_c 9.83738
_cell_angle_alpha 90.00000
_cell_angle_beta 127.00147
_cell_angle_gamma 90.00000
_cell_volume 619.86901
_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 0.64556 0.75006 0.28517 1.00000
Li2 Li 0.85444 0.25006 0.21483 1.00000
Li3 Li 0.35444 0.24994 0.71483 1.00000
Li4 Li 0.14556 0.74994 0.78517 1.00000
Ca1 Ca 0.27491 0.95096 0.07527 1.00000
Ca2 Ca 0.22509 0.45096 0.42473 1.00000
Ca3 Ca 0.72509 0.04904 0.92473 1.00000
Ca4 Ca 0.77491 0.54904 0.57527 1.00000
Ca5 Ca 0.27505 0.54901 0.07537 1.00000
Ca6 Ca 0.22495 0.04901 0.42463 1.00000
Ca7 Ca 0.72495 0.45099 0.92463 1.00000
Ca8 Ca 0.77505 0.95099 0.57537 1.00000
Ca9 Ca 0.92687 0.74996 0.19038 1.00000
Ca10 Ca 0.57313 0.24996 0.30962 1.00000
Ca11 Ca 0.07313 0.25004 0.80962 1.00000
Ca12 Ca 0.42687 0.75004 0.69038 1.00000
Si1 Si 0.74994 0.00001 0.24992 1.00000
Si2 Si 0.75006 0.50001 0.25008 1.00000
Si3 Si 0.25006 0.99999 0.75008 1.00000
Si4 Si 0.24994 0.49999 0.74992 1.00000
Si5 Si 0.38914 0.75005 0.37026 1.00000
Si6 Si 0.11086 0.25005 0.12974 1.00000
Si7 Si 0.61086 0.24995 0.62974 1.00000
Si8 Si 0.88914 0.74995 0.87026 1.00000
