Ni2H7F
Alexandria ALEXAlex-ID: agm006196329 · Space group: P1 (#1)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C7_1173_spg1
H9F NiH HF
2024-02-07 01:53:29
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm006196329).
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 agm006196329
data_agm006196329
_cell_length_a 3.03979
_cell_length_b 2.95316
_cell_length_c 10.95737
_cell_angle_alpha 88.99310
_cell_angle_beta 98.11818
_cell_angle_gamma 121.13551
_cell_volume 83.17204
_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 0.16015 0.86981 0.04759 1.00000
H2 H 0.59065 0.96953 0.81709 1.00000
H3 H 0.44121 0.66373 0.81544 1.00000
H4 H 0.37240 0.33464 0.27702 1.00000
H5 H 0.28283 0.72118 0.45264 1.00000
H6 H 0.64295 0.37300 0.27651 1.00000
H7 H 0.74391 0.45369 0.64081 1.00000
F1 F 0.96904 0.49349 0.04673 1.00000
Ni1 Ni 0.40445 0.77570 0.63824 1.00000
Ni2 Ni 0.62481 0.40262 0.45609 1.00000
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