Ca8Sb3AsI4
Alexandria ALEXAlex-ID: agm082005451 · Space group: R-3m (#166)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB3C4D8_146_spg166
Ca3SbI3 Ca8Sb5I Ca3AsI3
2025-02-22 22:31:06
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm082005451).
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 agm082005451
data_agm082005451
_cell_length_a 9.14309
_cell_length_b 9.14309
_cell_length_c 9.14309
_cell_angle_alpha 60.67014
_cell_angle_beta 60.67014
_cell_angle_gamma 60.67014
_cell_volume 548.63589
_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
Ca1 Ca 0.77186 0.20160 0.77186 1.00000
Ca2 Ca 0.22814 0.79840 0.22814 1.00000
Ca3 Ca 0.20160 0.77186 0.77186 1.00000
Ca4 Ca 0.79840 0.22814 0.22814 1.00000
Ca5 Ca 0.77186 0.77186 0.20160 1.00000
Ca6 Ca 0.22814 0.22814 0.79840 1.00000
Ca7 Ca 0.23615 0.23615 0.23615 1.00000
Ca8 Ca 0.76385 0.76385 0.76385 1.00000
Sb1 Sb 0.00000 0.50000 0.00000 1.00000
Sb2 Sb 0.50000 0.00000 0.00000 1.00000
Sb3 Sb 0.00000 0.00000 0.50000 1.00000
As1 As 0.00000 0.00000 0.00000 1.00000
I1 I 0.50000 0.00000 0.50000 1.00000
I2 I 0.00000 0.50000 0.50000 1.00000
I3 I 0.50000 0.50000 0.00000 1.00000
I4 I 0.50000 0.50000 0.50000 1.00000
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