Ba(ZnH3)2
Alexandria ALEXAlex-ID: agm097118680 · Space group: P1 (#1)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C6_843_spg71
ZnH2 BaZnH4
2025-04-08 13:03:48
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm097118680).
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 agm097118680
data_agm097118680
_cell_length_a 5.45135
_cell_length_b 5.08311
_cell_length_c 4.85423
_cell_angle_alpha 93.65160
_cell_angle_beta 82.65326
_cell_angle_gamma 68.31356
_cell_volume 123.06146
_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 0.30196 0.30084 0.36321 1.00000
Zn1 Zn 0.71808 0.61269 0.12687 1.00000
Zn2 Zn 0.84325 0.94454 0.70389 1.00000
H1 H 0.92968 0.61562 0.84349 1.00000
H2 H 0.79074 0.82275 0.37722 1.00000
H3 H 0.82696 0.30269 0.23900 1.00000
H4 H 0.13706 0.95143 0.64697 1.00000
H5 H 0.40028 0.75603 0.13147 1.00000
H6 H 0.55200 0.19341 0.81787 1.00000
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