Li4Ca8Ir
Alexandria ALEXAlex-ID: agm097642885 · Space group: Cm (#8)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB4C8_190_spg12
Li2Ca Ca5Ir Ca
2025-06-16 10:33:00
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm097642885).
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 agm097642885
data_agm097642885
_cell_length_a 6.14539
_cell_length_b 9.65146
_cell_length_c 9.65092
_cell_angle_alpha 49.75546
_cell_angle_beta 101.34798
_cell_angle_gamma 101.34603
_cell_volume 426.52222
_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 0.01132 0.93198 0.93221 1.00000
Li2 Li 0.90290 0.52301 0.09673 1.00000
Li3 Li 0.13145 0.43620 0.43589 1.00000
Li4 Li 0.90311 0.09675 0.52305 1.00000
Ca1 Ca 0.77166 0.13597 0.13596 1.00000
Ca2 Ca 0.64897 0.68844 0.24399 1.00000
Ca3 Ca 0.79652 0.66984 0.66988 1.00000
Ca4 Ca 0.64898 0.24389 0.68846 1.00000
Ca5 Ca 0.25534 0.84301 0.33564 1.00000
Ca6 Ca 0.37581 0.27792 0.27780 1.00000
Ca7 Ca 0.25530 0.33560 0.84290 1.00000
Ca8 Ca 0.37521 0.81805 0.81811 1.00000
Ir1 Ir 0.42341 0.99935 0.99939 1.00000
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