Zr8SbH6
Alexandria ALEXAlex-ID: agm006609282 · Space group: R-3 (#148)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB6C8_3_spg148
Zr3Sb Zr ZrH2
2024-02-28 21:16:23.960009
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm006609282).
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 agm006609282
data_agm006609282
_cell_length_a 6.08659
_cell_length_b 6.08659
_cell_length_c 6.08659
_cell_angle_alpha 94.94053
_cell_angle_beta 94.94053
_cell_angle_gamma 94.94053
_cell_volume 222.81894
_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
Zr1 Zr 0.32716 0.32716 0.32716 1.00000
Zr2 Zr 0.67284 0.67284 0.67284 1.00000
Zr3 Zr 0.77550 0.11382 0.42671 1.00000
Zr4 Zr 0.42671 0.77550 0.11382 1.00000
Zr5 Zr 0.11382 0.42671 0.77550 1.00000
Zr6 Zr 0.22450 0.88618 0.57329 1.00000
Zr7 Zr 0.57329 0.22450 0.88618 1.00000
Zr8 Zr 0.88618 0.57329 0.22450 1.00000
Sb1 Sb 0.00000 0.00000 0.00000 1.00000
H1 H 0.21621 0.64260 0.31967 1.00000
H2 H 0.31967 0.21621 0.64260 1.00000
H3 H 0.64260 0.31967 0.21621 1.00000
H4 H 0.78379 0.35740 0.68033 1.00000
H5 H 0.68033 0.78379 0.35740 1.00000
H6 H 0.35740 0.68033 0.78379 1.00000
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