Ni2H7F
Alexandria ALEXAlex-ID: agm006196178 · Space group: C2/m (#12)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C7_987_spg12
H9F NiH HF
2023-11-16 04:25:20
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm006196178).
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 agm006196178
data_agm006196178
_cell_length_a 4.00326
_cell_length_b 5.76778
_cell_length_c 4.00459
_cell_angle_alpha 107.88681
_cell_angle_beta 51.60600
_cell_angle_gamma 107.91341
_cell_volume 68.11672
_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 0.72784 0.65083 0.72769 1.00000
Ni2 Ni 0.27216 0.34917 0.27231 1.00000
H1 H 0.50000 0.50000 0.50000 1.00000
H2 H 0.20885 0.61237 0.20880 1.00000
H3 H 0.48544 0.12284 0.25690 1.00000
H4 H 0.51456 0.87716 0.74310 1.00000
H5 H 0.74328 0.87704 0.51408 1.00000
H6 H 0.25672 0.12296 0.48592 1.00000
H7 H 0.79115 0.38763 0.79120 1.00000
F1 F 0.00000 0.00000 0.00000 1.00000
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