Li(CaSi)3
Alexandria ALEXAlex-ID: agm044202947 · Space group: C2/m (#12)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB3C3_34_spg12
Li2CaSi CaSi
2024-12-05 10:35:31
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm044202947).
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 agm044202947
data_agm044202947
_cell_length_a 5.81057
_cell_length_b 5.81057
_cell_length_c 14.22828
_cell_angle_alpha 71.10436
_cell_angle_beta 108.89564
_cell_angle_gamma 134.79751
_cell_volume 319.22140
_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 0.75603 0.24397 0.09550 1.00000
Li2 Li 0.24397 0.75603 0.90450 1.00000
Ca1 Ca 0.53909 0.46091 0.88135 1.00000
Ca2 Ca 0.46091 0.53909 0.11865 1.00000
Ca3 Ca 0.25570 0.74430 0.27557 1.00000
Ca4 Ca 0.74430 0.25570 0.72443 1.00000
Ca5 Ca 0.39584 0.60416 0.57667 1.00000
Ca6 Ca 0.60416 0.39584 0.42333 1.00000
Si1 Si 0.88404 0.11596 0.95264 1.00000
Si2 Si 0.11596 0.88404 0.04736 1.00000
Si3 Si 0.09911 0.90089 0.57475 1.00000
Si4 Si 0.90089 0.09911 0.42525 1.00000
Si5 Si 0.96106 0.03894 0.27535 1.00000
Si6 Si 0.03894 0.96106 0.72465 1.00000
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