ZrVH8
Alexandria ALEXAlex-ID: agm081663105 · Space group: Cm (#8)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC8_48_spg160
Zr4H15 VH2 H2
2025-05-28 04:16:32
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm081663105).
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 agm081663105
data_agm081663105
_cell_length_a 3.43710
_cell_length_b 4.69396
_cell_length_c 4.69237
_cell_angle_alpha 75.94399
_cell_angle_beta 71.66038
_cell_angle_gamma 71.65235
_cell_volume 67.33199
_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 0.08314 0.92699 0.92708 1.00000
V1 V 0.48599 0.49426 0.49432 1.00000
H1 H 0.06972 0.57675 0.29945 1.00000
H2 H 0.06887 0.29999 0.57733 1.00000
H3 H 0.70949 0.23457 0.23480 1.00000
H4 H 0.56353 0.14704 0.76463 1.00000
H5 H 0.16945 0.50929 0.85401 1.00000
H6 H 0.61749 0.69306 0.69208 1.00000
H7 H 0.16848 0.85364 0.50937 1.00000
H8 H 0.56385 0.76440 0.14692 1.00000
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