NbCr(NiH4)2
Alexandria ALEXAlex-ID: agm007151256 · Space group: P-1 (#2)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC2D8_351_spg12
NbNiH3 NiH4 CrH
2025-05-27 07:11:07
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm007151256).
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 agm007151256
data_agm007151256
_cell_length_a 3.15256
_cell_length_b 5.44852
_cell_length_c 5.61259
_cell_angle_alpha 109.27214
_cell_angle_beta 106.57462
_cell_angle_gamma 107.10060
_cell_volume 78.78517
_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
Nb1 Nb 0.00000 0.50000 0.50000 1.00000
Cr1 Cr 0.00000 0.00000 0.00000 1.00000
Ni1 Ni 0.44446 0.69186 0.17532 1.00000
Ni2 Ni 0.55554 0.30814 0.82468 1.00000
H1 H 0.62430 0.73682 0.50861 1.00000
H2 H 0.04572 0.76141 0.29322 1.00000
H3 H 0.37570 0.26318 0.49139 1.00000
H4 H 0.47373 0.36250 0.11984 1.00000
H5 H 0.52627 0.63750 0.88016 1.00000
H6 H 0.63868 0.04439 0.23228 1.00000
H7 H 0.36132 0.95561 0.76772 1.00000
H8 H 0.95428 0.23859 0.70678 1.00000
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