NiH7F2
Alexandria ALEXAlex-ID: agm006196331 · Space group: P1 (#1)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C7_1458_spg1
H9F NiH HF
2023-11-12 14:12:31
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm006196331).
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 agm006196331
data_agm006196331
_cell_length_a 4.85214
_cell_length_b 5.95665
_cell_length_c 4.59537
_cell_angle_alpha 126.54989
_cell_angle_beta 57.16304
_cell_angle_gamma 110.63520
_cell_volume 89.56364
_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 0.18222 0.00220 0.38669 1.00000
H2 H 0.18169 0.97481 0.53566 1.00000
H3 H 0.26555 0.49452 0.91649 1.00000
H4 H 0.93523 0.20133 0.21412 1.00000
H5 H 0.57656 0.77356 0.46854 1.00000
H6 H 0.23506 0.49761 0.76793 1.00000
H7 H 0.80112 0.31219 0.36807 1.00000
Ni1 Ni 0.91656 0.25312 0.86676 1.00000
F1 F 0.52802 0.97643 0.77814 1.00000
F2 F 0.61040 0.57162 0.16578 1.00000
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