Ba3(NiH)2
Alexandria ALEXAlex-ID: agm006248643 · Space group: C2/m (#12)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
A2B2C3_157_spg12
Ba6Ni Ba2Ni3 BaH2
2024-02-20 02:49:44
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm006248643).
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 agm006248643
data_agm006248643
_cell_length_a 4.31523
_cell_length_b 6.18295
_cell_length_c 8.78527
_cell_angle_alpha 80.21361
_cell_angle_beta 75.78805
_cell_angle_gamma 110.38080
_cell_volume 204.40854
_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
Ba1 Ba 0.47160 0.27565 0.33361 1.00000
Ba2 Ba 0.52840 0.72435 0.66639 1.00000
Ba3 Ba 0.00000 0.00000 0.00000 1.00000
Ni1 Ni 0.25400 0.53764 0.02977 1.00000
Ni2 Ni 0.74600 0.46236 0.97023 1.00000
H1 H 0.83083 0.99926 0.33946 1.00000
H2 H 0.16917 0.00074 0.66054 1.00000
Get direct link