LiCaSm
Alexandria ALEXAlex-ID: agm005686556 · Space group: Cmcm (#63)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC_10091_spg63
Li2Ca Ca Sm
2023-06-17 18:29:11.177770
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005686556).
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 agm005686556
data_agm005686556
_cell_length_a 3.70741
_cell_length_b 5.69019
_cell_length_c 9.11314
_cell_angle_alpha 90.00188
_cell_angle_beta 101.75241
_cell_angle_gamma 90.00001
_cell_volume 188.21923
_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 0.07188 0.24997 0.64458 1.00000
Li2 Li 0.92812 0.75003 0.35542 1.00000
Ca1 Ca 0.41037 0.25002 0.32055 1.00000
Ca2 Ca 0.58963 0.74998 0.67945 1.00000
Sm1 Sm 0.72446 0.24998 0.94946 1.00000
Sm2 Sm 0.27554 0.75002 0.05054 1.00000
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