Ca4Sb2I3
Alexandria ALEXAlex-ID: agm005694290 · Space group: P-3m1 (#164)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
A2B3C4_352_spg164
Ca3SbI3 CaSb
2023-06-26 19:31:56.183750
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005694290).
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 agm005694290
data_agm005694290
_cell_length_a 4.48700
_cell_length_b 4.48700
_cell_length_c 19.59289
_cell_angle_alpha 90.05083
_cell_angle_beta 89.94916
_cell_angle_gamma 120.00068
_cell_volume 341.61521
_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 0.33365 0.66635 0.88418 1.00000
Ca2 Ca 0.99919 0.00081 0.30328 1.00000
Ca3 Ca 0.00081 0.99919 0.69672 1.00000
Ca4 Ca 0.66635 0.33365 0.11582 1.00000
Sb1 Sb 0.66721 0.33279 0.79792 1.00000
Sb2 Sb 0.33279 0.66721 0.20208 1.00000
I1 I 0.66564 0.33436 0.39400 1.00000
I2 I 0.00000 0.00000 0.00000 1.00000
I3 I 0.33436 0.66564 0.60600 1.00000
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