NiH3F8
Alexandria ALEXAlex-ID: agm007326355 · Space group: P2_1 (#4)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB3C8_841_spg4
NiF3 HF8 HF
2024-03-26 10:31:00.781104
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm007326355).
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 agm007326355
data_agm007326355
_cell_length_a 8.91583
_cell_length_b 6.12904
_cell_length_c 6.32380
_cell_angle_alpha 57.00614
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 289.83728
_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
Ni1 Ni 0.84402 0.29430 0.42435 1.00000
Ni2 Ni 0.34402 0.70570 0.57565 1.00000
H1 H 0.43525 0.21823 0.79560 1.00000
H2 H 0.25781 0.21795 0.32374 1.00000
H3 H 0.41787 0.93287 0.09823 1.00000
H4 H 0.93525 0.78177 0.20440 1.00000
H5 H 0.75781 0.78205 0.67626 1.00000
H6 H 0.91787 0.06713 0.90177 1.00000
F1 F 0.87654 0.41383 0.10310 1.00000
F2 F 0.04524 0.27269 0.48839 1.00000
F3 F 0.84677 0.96322 0.50516 1.00000
F4 F 0.37654 0.58617 0.89690 1.00000
F5 F 0.54524 0.72731 0.51161 1.00000
F6 F 0.34677 0.03678 0.49484 1.00000
F7 F 0.31745 0.82256 0.24059 1.00000
F8 F 0.14921 0.69215 0.61334 1.00000
F9 F 0.34521 0.37601 0.64529 1.00000
F10 F 0.81745 0.17744 0.75941 1.00000
F11 F 0.64921 0.30785 0.38666 1.00000
F12 F 0.84521 0.62399 0.35471 1.00000
F13 F 0.19087 0.37344 0.18958 1.00000
F14 F 0.69087 0.62656 0.81042 1.00000
F15 F 0.00080 0.94433 0.05487 1.00000
F16 F 0.50080 0.05567 0.94513 1.00000
