CaAl(OF2)2
Alexandria ALEXAlex-ID: agm005287702 · Space group: P-1 (#2)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC2D4_297_spg2
CaAlF5 Ca(OF)2 AlF3 Al2O3
2023-05-07 08:43:02.670040
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005287702).
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 agm005287702
data_agm005287702
_cell_length_a 4.96228
_cell_length_b 6.79650
_cell_length_c 7.00889
_cell_angle_alpha 99.03976
_cell_angle_beta 91.14180
_cell_angle_gamma 109.22168
_cell_volume 219.78067
_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 0.63663 0.64406 0.76748 1.00000
Ca2 Ca 0.36337 0.35594 0.23252 1.00000
Al1 Al 0.00359 0.20964 0.70583 1.00000
Al2 Al 0.99641 0.79036 0.29417 1.00000
O1 O 0.17179 0.74018 0.76575 1.00000
O2 O 0.82821 0.25982 0.23425 1.00000
O3 O 0.86646 0.00693 0.46010 1.00000
O4 O 0.13354 0.99307 0.53990 1.00000
F1 F 0.76063 0.34475 0.72226 1.00000
F2 F 0.23937 0.65525 0.27774 1.00000
F3 F 0.80377 0.00618 0.82812 1.00000
F4 F 0.19623 0.99382 0.17188 1.00000
F5 F 0.25759 0.34304 0.90634 1.00000
F6 F 0.74241 0.65696 0.09366 1.00000
F7 F 0.75792 0.61061 0.43667 1.00000
F8 F 0.24208 0.38939 0.56333 1.00000
Get direct link