CaGa2F9
Alexandria ALEXAlex-ID: agm101563545 · Space group: Cm (#8)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C9_668_spg6
CaF4 CaGaF5 GaF3
2025-05-23 12:03:46
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm101563545).
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 agm101563545
data_agm101563545
_cell_length_a 3.82560
_cell_length_b 8.34376
_cell_length_c 8.34391
_cell_angle_alpha 136.16741
_cell_angle_beta 80.96654
_cell_angle_gamma 99.03042
_cell_volume 181.79257
_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 0.09387 0.05275 0.03061 1.00000
Ga1 Ga 0.74952 0.79881 0.28457 1.00000
Ga2 Ga 0.05983 0.38932 0.69398 1.00000
F1 F 0.40109 0.70892 0.37471 1.00000
F2 F 0.99584 0.05869 0.54290 1.00000
F3 F 0.99567 0.54038 0.02459 1.00000
F4 F 0.62211 0.90558 0.17777 1.00000
F5 F 0.54478 0.36883 0.71408 1.00000
F6 F 0.12671 0.68378 0.81956 1.00000
F7 F 0.64208 0.95592 0.81032 1.00000
F8 F 0.12643 0.26388 0.39959 1.00000
F9 F 0.64207 0.27313 0.12733 1.00000
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