Zr3H9W2
Alexandria ALEXAlex-ID: agm006197697 · Space group: P-3m1 (#164)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
A2B3C9_88_spg5
Zr4H15 ZrH2 W
2024-02-02 13:22:45
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm006197697).
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
Loading 3D structure…
# CIF generated by HEAS from Alexandria entry agm006197697
data_agm006197697
_cell_length_a 4.92153
_cell_length_b 4.92303
_cell_length_c 6.03369
_cell_angle_alpha 89.99991
_cell_angle_beta 89.99858
_cell_angle_gamma 119.98902
_cell_volume 126.61763
_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
W1 W 0.33333 0.66666 0.81511 1.00000
W2 W 0.66667 0.33334 0.18489 1.00000
Zr1 Zr 0.33338 0.66680 0.33368 1.00000
Zr2 Zr 0.00000 0.00000 0.00000 1.00000
Zr3 Zr 0.66662 0.33320 0.66632 1.00000
H1 H 0.84407 0.68813 0.34961 1.00000
H2 H 0.84404 0.15593 0.34973 1.00000
H3 H 0.50000 0.00000 0.00000 1.00000
H4 H 0.15596 0.84407 0.65027 1.00000
H5 H 0.68812 0.84408 0.65028 1.00000
H6 H 0.31188 0.15592 0.34972 1.00000
H7 H 0.15593 0.31187 0.65039 1.00000
H8 H 0.00000 0.50000 0.00000 1.00000
H9 H 0.50000 0.50000 0.00000 1.00000
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