CaH2OF
Alexandria ALEXAlex-ID: agm002071069 · Space group: R3m (#160)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABCD2_148_spg160
H4O CaF2 CaH10 Ca(HO)2
2021-11-13 20:42:23
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm002071069).
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 agm002071069
data_agm002071069
_cell_length_a 5.59270
_cell_length_b 3.66169
_cell_length_c 6.34103
_cell_angle_alpha 90.00000
_cell_angle_beta 112.17601
_cell_angle_gamma 90.00000
_cell_volume 120.25071
_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
H1 H 0.42867 0.00000 0.36581 1.00000
H2 H 0.42867 0.50000 0.86581 1.00000
H3 H 0.55684 0.00000 0.07339 1.00000
H4 H 0.55684 0.50000 0.57339 1.00000
Ca1 Ca 0.94511 0.00000 0.53641 1.00000
Ca2 Ca 0.94511 0.50000 0.03641 1.00000
O1 O 0.74576 0.00000 0.13680 1.00000
O2 O 0.74576 0.50000 0.63680 1.00000
F1 F 0.15115 0.00000 0.93823 1.00000
F2 F 0.15115 0.50000 0.43823 1.00000
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