K2TiHF7
Alexandria ALEXAlex-ID: agm005245272 · Space group: P2_1/m (#11)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC2D7_246_spg11
K2TiHF7
2023-05-08 23:11:35.229817
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005245272).
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 agm005245272
data_agm005245272
_cell_length_a 6.01613
_cell_length_b 6.21444
_cell_length_c 9.28341
_cell_angle_alpha 80.62106
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 342.43758
_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
K1 K 0.75000 0.75826 0.99435 1.00000
K2 K 0.25000 0.24174 0.00565 1.00000
K3 K 0.25000 0.82261 0.65971 1.00000
K4 K 0.75000 0.17739 0.34029 1.00000
Ti1 Ti 0.25000 0.69841 0.21310 1.00000
Ti2 Ti 0.75000 0.30159 0.78690 1.00000
H1 H 0.75000 0.64270 0.54412 1.00000
H2 H 0.25000 0.35730 0.45588 1.00000
F1 F 0.75000 0.80282 0.53407 1.00000
F2 F 0.25000 0.19718 0.46593 1.00000
F3 F 0.25000 0.59843 0.42197 1.00000
F4 F 0.75000 0.40157 0.57803 1.00000
F5 F 0.47107 0.90803 0.22412 1.00000
F6 F 0.97107 0.09197 0.77588 1.00000
F7 F 0.52893 0.09197 0.77588 1.00000
F8 F 0.02893 0.90803 0.22412 1.00000
F9 F 0.25000 0.78148 0.00804 1.00000
F10 F 0.75000 0.21852 0.99196 1.00000
F11 F 0.02814 0.48868 0.19175 1.00000
F12 F 0.52814 0.51132 0.80825 1.00000
F13 F 0.97186 0.51132 0.80825 1.00000
F14 F 0.47186 0.48868 0.19175 1.00000
