CsCrGaCl6
Alexandria ALEXAlex-ID: agm005099352 · Space group: C2 (#5)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABCD6_77_spg149
CsGaCl4 CrCl3 Cr
2022-08-12 12:52:57.419271
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005099352).
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
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# CIF generated by HEAS from Alexandria entry agm005099352
data_agm005099352
_cell_length_a 6.37597
_cell_length_b 6.72730
_cell_length_c 7.82041
_cell_angle_alpha 93.14961
_cell_angle_beta 91.73556
_cell_angle_gamma 58.20737
_cell_volume 284.68080
_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
Cs1 Cs 0.03588 0.98219 0.00011 1.00000
Cr1 Cr 0.66714 0.66657 0.50014 1.00000
Ga1 Ga 0.34895 0.32538 0.49988 1.00000
Cl1 Cl 0.99655 0.38259 0.32163 1.00000
Cl2 Cl 0.36240 0.01059 0.65978 1.00000
Cl3 Cl 0.61551 0.35159 0.69417 1.00000
Cl4 Cl 0.99780 0.62014 0.67852 1.00000
Cl5 Cl 0.36152 0.62750 0.34040 1.00000
Cl6 Cl 0.61401 0.03350 0.30528 1.00000
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