Na3ZnH6
Alexandria ALEXAlex-ID: agm097310458 · Space group: P1 (#1)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB3C6_253_spg1
NaH7 Na2ZnH4 NaH
2025-05-27 03:53:39
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm097310458).
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 agm097310458
data_agm097310458
_cell_length_a 4.78923
_cell_length_b 6.62928
_cell_length_c 5.20270
_cell_angle_alpha 85.21396
_cell_angle_beta 112.43261
_cell_angle_gamma 115.93101
_cell_volume 136.61665
_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
Na1 Na 0.15183 0.62059 0.21875 1.00000
Na2 Na 0.60061 0.28948 0.49277 1.00000
Na3 Na 0.00346 0.91825 0.70404 1.00000
Zn1 Zn 0.71633 0.02311 0.11346 1.00000
H1 H 0.04504 0.24488 0.32185 1.00000
H2 H 0.27489 0.55018 0.73511 1.00000
H3 H 0.37799 0.01327 0.14537 1.00000
H4 H 0.64275 0.01702 0.77765 1.00000
H5 H 0.74539 0.78709 0.24277 1.00000
H6 H 0.44172 0.53613 0.74823 1.00000
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