Li2Ca2As
Alexandria ALEXAlex-ID: agm002928906 · Space group: I4/mmm (#139)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C2_106_spg139
Li2Ca LiCaAs Ca
2023-03-26 03:16:24.500621
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm002928906).
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 agm002928906
data_agm002928906
_cell_length_a 3.75709
_cell_length_b 3.75709
_cell_length_c 9.84241
_cell_angle_alpha 78.99689
_cell_angle_beta 78.99689
_cell_angle_gamma 90.00000
_cell_volume 133.77609
_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
As1 As 0.00000 0.00000 0.00000 1.00000
Ca1 Ca 0.41562 0.41562 0.16876 1.00000
Ca2 Ca 0.58438 0.58438 0.83124 1.00000
Li1 Li 0.75000 0.25000 0.50000 1.00000
Li2 Li 0.25000 0.75000 0.50000 1.00000
