PaZnReH6
Alexandria ALEXAlex-ID: agm007118729 · Space group: Cm (#8)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABCD6_126_spg5
PaReH6 Zn
2024-03-26 07:56:49.425059
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm007118729).
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 agm007118729
data_agm007118729
_cell_length_a 4.56164
_cell_length_b 4.53507
_cell_length_c 4.35449
_cell_angle_alpha 90.68823
_cell_angle_beta 90.02315
_cell_angle_gamma 120.17049
_cell_volume 77.87195
_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
Pa1 Pa 0.78162 0.36399 0.75025 1.00000
Zn1 Zn 0.44928 0.70054 0.16998 1.00000
Re1 Re 0.11467 0.03067 0.38301 1.00000
H1 H 0.02654 0.85844 0.01757 1.00000
H2 H 0.95105 0.28193 0.23332 1.00000
H3 H 0.27375 0.34819 0.67698 1.00000
H4 H 0.52933 0.28187 0.23313 1.00000
H5 H 0.28806 0.84117 0.61597 1.00000
H6 H 0.75099 0.84020 0.61454 1.00000
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