Zn5H6Se
Alexandria ALEXAlex-ID: agm098552809 · Space group: F-43m (#216)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB5C6_825_spg216
ZnH2 Zn ZnSe
2025-04-29 17:49:21
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm098552809).
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 agm098552809
data_agm098552809
_cell_length_a 5.88951
_cell_length_b 5.88951
_cell_length_c 5.88951
_cell_angle_alpha 60.00000
_cell_angle_beta 60.00000
_cell_angle_gamma 60.00000
_cell_volume 144.45142
_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
Zn1 Zn 0.12855 0.12855 0.61436 1.00000
Zn2 Zn 0.12855 0.61436 0.12855 1.00000
Zn3 Zn 0.12855 0.12855 0.12855 1.00000
Zn4 Zn 0.61436 0.12855 0.12855 1.00000
Zn5 Zn 0.75000 0.75000 0.75000 1.00000
H1 H 0.24717 0.75283 0.75283 1.00000
H2 H 0.24717 0.75283 0.24717 1.00000
H3 H 0.75283 0.24717 0.24717 1.00000
H4 H 0.75283 0.24717 0.75283 1.00000
H5 H 0.24717 0.24717 0.75283 1.00000
H6 H 0.75283 0.75283 0.24717 1.00000
Se1 Se 0.50000 0.50000 0.50000 1.00000
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