CsGaF3
Alexandria ALEXAlex-ID: agm005752961 · Space group: C2 (#5)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC3_7729_spg5
Cs3Ga2F9 Ga
2023-07-07 16:36:05.813814
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005752961).
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 agm005752961
data_agm005752961
_cell_length_a 4.29612
_cell_length_b 7.71323
_cell_length_c 7.71338
_cell_angle_alpha 85.70935
_cell_angle_beta 86.07020
_cell_angle_gamma 86.07081
_cell_volume 253.76569
_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 0.24442 0.79624 0.78480 1.00000
Cs2 Cs 0.75563 0.21517 0.20372 1.00000
Ga1 Ga 0.99999 0.31363 0.68633 1.00000
Ga2 Ga 0.50000 0.72264 0.27732 1.00000
F1 F 0.22661 0.31085 0.48141 1.00000
F2 F 0.77337 0.51856 0.68911 1.00000
F3 F 0.28753 0.95581 0.25124 1.00000
F4 F 0.71247 0.74873 0.04415 1.00000
F5 F 0.78920 0.11739 0.69915 1.00000
F6 F 0.21078 0.30081 0.88258 1.00000
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