Ni4H8Br
Alexandria ALEXAlex-ID: agm097358450 · Space group: P1 (#1)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB4C8_158_spg12
Ni3H4 H3Br NiH
2025-06-16 01:48:45
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm097358450).
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 agm097358450
data_agm097358450
_cell_length_a 5.54227
_cell_length_b 5.14384
_cell_length_c 5.07027
_cell_angle_alpha 119.26786
_cell_angle_beta 91.66255
_cell_angle_gamma 103.28823
_cell_volume 121.00409
_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 0.97362 0.96296 0.92535 1.00000
Ni2 Ni 0.84413 0.42836 0.39873 1.00000
Ni3 Ni 0.85871 0.43916 0.90105 1.00000
Ni4 Ni 0.83000 0.92819 0.39070 1.00000
H1 H 0.01766 0.17419 0.30369 1.00000
H2 H 0.74823 0.74288 0.00325 1.00000
H3 H 0.50197 0.78563 0.32064 1.00000
H4 H 0.00535 0.15571 0.74660 1.00000
H5 H 0.54327 0.74665 0.44780 1.00000
H6 H 0.69985 0.23710 0.55161 1.00000
H7 H 0.99431 0.65946 0.27830 1.00000
H8 H 0.03292 0.61769 0.73149 1.00000
Br1 Br 0.44996 0.12200 0.00077 1.00000
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