AcNiH3
Alexandria ALEXAlex-ID: agm005752680 · Space group: C2/c (#15)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC3_7826_spg15
AcNiH4 AcH3 AcNi5
2023-07-07 16:28:29.984865
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005752680).
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 agm005752680
data_agm005752680
_cell_length_a 4.56168
_cell_length_b 7.01553
_cell_length_c 4.56300
_cell_angle_alpha 93.47913
_cell_angle_beta 117.84683
_cell_angle_gamma 93.48301
_cell_volume 128.22146
_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
Ac1 Ac 0.31941 0.90070 0.41524 1.00000
Ac2 Ac 0.66610 0.40071 0.06873 1.00000
Ni1 Ni 0.99265 0.15094 0.74194 1.00000
Ni2 Ni 0.99269 0.65095 0.74208 1.00000
H1 H 0.18255 0.20884 0.13033 1.00000
H2 H 0.80298 0.09260 0.35365 1.00000
H3 H 0.38122 0.70889 0.93180 1.00000
H4 H 0.96725 0.90078 0.76744 1.00000
H5 H 0.01824 0.40079 0.71649 1.00000
H6 H 0.60431 0.59254 0.55209 1.00000
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