CaSiF6
Alexandria ALEXAlex-ID: agm079964840 · Space group: P1 (#1)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC6_2_spg12
CaSiF6
2025-07-01 20:00:55
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm079964840).
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 agm079964840
data_agm079964840
_cell_length_a 4.80056
_cell_length_b 5.00100
_cell_length_c 5.07609
_cell_angle_alpha 111.51754
_cell_angle_beta 105.69974
_cell_angle_gamma 90.55348
_cell_volume 108.33200
_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 0.68046 0.18187 0.54235 1.00000
Si1 Si 0.05243 0.55040 0.21090 1.00000
F1 F 0.15113 0.31710 0.91762 1.00000
F2 F 0.78523 0.62566 0.95606 1.00000
F3 F 0.80592 0.26531 0.17058 1.00000
F4 F 0.29209 0.83059 0.25969 1.00000
F5 F 0.92489 0.77396 0.48775 1.00000
F6 F 0.30785 0.45511 0.45505 1.00000
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