LiCa4I8
Alexandria ALEXAlex-ID: agm003671663 · Space group: F-43m (#216)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB4C8_112_spg216
Li2Ca CaI2 LiI
2022-04-20 22:06:46.225093
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm003671663).
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 agm003671663
data_agm003671663
_cell_length_a 9.02354
_cell_length_b 9.02354
_cell_length_c 9.02354
_cell_angle_alpha 60.00000
_cell_angle_beta 60.00000
_cell_angle_gamma 60.00000
_cell_volume 519.53623
_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 0.75000 0.75000 0.75000 1.00000
Ca1 Ca 0.88896 0.37035 0.37035 1.00000
Ca2 Ca 0.37035 0.88896 0.37035 1.00000
Ca3 Ca 0.37035 0.37035 0.88896 1.00000
Ca4 Ca 0.37035 0.37035 0.37035 1.00000
I1 I 0.62467 0.12511 0.12511 1.00000
I2 I 0.12511 0.62467 0.12511 1.00000
I3 I 0.12511 0.12511 0.62467 1.00000
I4 I 0.12511 0.12511 0.12511 1.00000
I5 I 0.13318 0.62227 0.62227 1.00000
I6 I 0.62227 0.13318 0.62227 1.00000
I7 I 0.62227 0.62227 0.13318 1.00000
I8 I 0.62227 0.62227 0.62227 1.00000
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