Ca8As4I3Cl
Alexandria ALEXAlex-ID: agm045502938 · Space group: R-3m (#166)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB3C4D8_20_spg12
Ca2AsCl Ca2AsI
2025-03-02 08:46:45
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm045502938).
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 agm045502938
data_agm045502938
_cell_length_a 8.93823
_cell_length_b 8.93823
_cell_length_c 8.93823
_cell_angle_alpha 58.64386
_cell_angle_beta 58.64386
_cell_angle_gamma 58.64386
_cell_volume 489.28767
_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 0.73506 0.22896 0.73506 1.00000
Ca2 Ca 0.22896 0.73506 0.73506 1.00000
Ca3 Ca 0.76830 0.76830 0.76830 1.00000
Ca4 Ca 0.73506 0.73506 0.22896 1.00000
Ca5 Ca 0.26494 0.26494 0.77104 1.00000
Ca6 Ca 0.23170 0.23170 0.23170 1.00000
Ca7 Ca 0.77104 0.26494 0.26494 1.00000
Ca8 Ca 0.26494 0.77104 0.26494 1.00000
As1 As 0.50000 0.50000 0.50000 1.00000
As2 As 0.00000 0.00000 0.50000 1.00000
As3 As 0.50000 0.00000 0.00000 1.00000
As4 As 0.00000 0.50000 0.00000 1.00000
I1 I 0.00000 0.50000 0.50000 1.00000
I2 I 0.50000 0.00000 0.50000 1.00000
I3 I 0.50000 0.50000 0.00000 1.00000
Cl1 Cl 0.00000 0.00000 0.00000 1.00000
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