Ca4GaF2
Alexandria ALEXAlex-ID: agm096068962 · Space group: Amm2 (#38)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C4_5585_spg8
Ca28Ga11 Ca CaF2
2025-04-10 18:23:01
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm096068962).
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 agm096068962
data_agm096068962
_cell_length_a 4.40103
_cell_length_b 3.94990
_cell_length_c 10.63302
_cell_angle_alpha 100.75145
_cell_angle_beta 89.99257
_cell_angle_gamma 89.99769
_cell_volume 181.59609
_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 0.85678 0.45000 0.97176 1.00000
Ca2 Ca 0.85725 0.21334 0.49779 1.00000
Ca3 Ca 0.35720 0.82554 0.72234 1.00000
Ca4 Ca 0.35725 0.60139 0.27400 1.00000
Ga1 Ga 0.35664 0.98194 0.03608 1.00000
F1 F 0.85753 0.78071 0.63357 1.00000
F2 F 0.85736 0.64707 0.36446 1.00000
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