LiCaSi2Ir
Alexandria ALEXAlex-ID: agm005018872 · Space group: I-4m2 (#119)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABCD2_49_spg119
LiCa2Si3 Ca(SiIr)2 Li5Si2 CaSi
2022-07-04 13:05:20.560714
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005018872).
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 agm005018872
data_agm005018872
_cell_length_a 4.12454
_cell_length_b 4.12454
_cell_length_c 5.79976
_cell_angle_alpha 110.82892
_cell_angle_beta 110.82892
_cell_angle_gamma 90.00000
_cell_volume 85.28224
_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 0.25000 0.75000 0.50000 1.00000
Ca1 Ca 0.00000 0.00000 0.00000 1.00000
Si1 Si 0.62238 0.62238 0.24475 1.00000
Si2 Si 0.37762 0.37762 0.75525 1.00000
Ir1 Ir 0.75000 0.25000 0.50000 1.00000
