Ca2AlH2OF7
Alexandria ALEXAlex-ID: agm005221572 · Space group: P-1 (#2)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC2D2E7_56_spg2
CaAlF5 H2O CaF2
2023-05-10 14:00:08.696559
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005221572).
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 agm005221572
data_agm005221572
_cell_length_a 5.93901
_cell_length_b 5.87304
_cell_length_c 9.36244
_cell_angle_alpha 79.17292
_cell_angle_beta 76.94733
_cell_angle_gamma 73.03217
_cell_volume 301.65994
_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 0.41446 0.41374 0.35848 1.00000
Ca2 Ca 0.58554 0.58626 0.64152 1.00000
Ca3 Ca 0.84242 0.84369 0.20101 1.00000
Ca4 Ca 0.15758 0.15631 0.79899 1.00000
Al1 Al 0.50000 0.50000 0.00000 1.00000
Al2 Al 0.00000 0.00000 0.50000 1.00000
H1 H 0.13210 0.21438 0.13014 1.00000
H2 H 0.86790 0.78562 0.86986 1.00000
H3 H 0.29262 0.95912 0.10417 1.00000
H4 H 0.70738 0.04088 0.89583 1.00000
O1 O 0.14091 0.07333 0.08472 1.00000
O2 O 0.85909 0.92667 0.91528 1.00000
F1 F 0.55020 0.68158 0.12307 1.00000
F2 F 0.44980 0.31842 0.87693 1.00000
F3 F 0.19065 0.54427 0.10621 1.00000
F4 F 0.80935 0.45573 0.89379 1.00000
F5 F 0.58807 0.23263 0.13245 1.00000
F6 F 0.41193 0.76737 0.86755 1.00000
F7 F 0.17103 0.17976 0.36826 1.00000
F8 F 0.82897 0.82024 0.63174 1.00000
F9 F 0.75499 0.10747 0.39210 1.00000
F10 F 0.24501 0.89253 0.60790 1.00000
F11 F 0.11390 0.75819 0.37933 1.00000
F12 F 0.88610 0.24181 0.62067 1.00000
F13 F 0.65574 0.63206 0.39265 1.00000
F14 F 0.34426 0.36794 0.60735 1.00000
