CaTiH6(OF3)2
Alexandria ALEXAlex-ID: agm005249972 · Space group: C2 (#5)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC2D6E6_12_spg5
CaTiF6 H4O H2O
2023-05-07 03:18:01.946387
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005249972).
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 agm005249972
data_agm005249972
_cell_length_a 6.84791
_cell_length_b 6.84791
_cell_length_c 5.83247
_cell_angle_alpha 84.56794
_cell_angle_beta 84.56794
_cell_angle_gamma 45.30109
_cell_volume 193.38685
_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 0.34394 0.65606 0.50000 1.00000
Ti1 Ti 0.95036 0.04964 0.00000 1.00000
H1 H 0.27032 0.14352 0.25932 1.00000
H2 H 0.15271 0.48171 0.26457 1.00000
H3 H 0.79549 0.51943 0.73432 1.00000
H4 H 0.48057 0.20451 0.26568 1.00000
H5 H 0.85648 0.72968 0.74068 1.00000
H6 H 0.51829 0.84729 0.73543 1.00000
O1 O 0.29825 0.26724 0.30655 1.00000
O2 O 0.73276 0.70175 0.69345 1.00000
F1 F 0.64226 0.30364 0.25033 1.00000
F2 F 0.23636 0.97446 0.22363 1.00000
F3 F 0.25327 0.96723 0.74136 1.00000
F4 F 0.03277 0.74673 0.25864 1.00000
F5 F 0.69636 0.35774 0.74967 1.00000
F6 F 0.02554 0.76364 0.77637 1.00000
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