Pm2(ZrH3)3
Alexandria ALEXAlex-ID: agm006205993 · Space group: P-1 (#2)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
A2B3C9_427_spg166
ZrH2 Zr PmH2
2024-02-02 13:46:06
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm006205993).
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 agm006205993
data_agm006205993
_cell_length_a 6.32515
_cell_length_b 6.28681
_cell_length_c 6.23804
_cell_angle_alpha 94.13343
_cell_angle_beta 68.07427
_cell_angle_gamma 134.46283
_cell_volume 157.36482
_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
Pm1 Pm 0.55226 0.80345 0.64652 1.00000
Pm2 Pm 0.44774 0.19655 0.35348 1.00000
Zr1 Zr 0.20729 0.54145 0.22933 1.00000
Zr2 Zr 0.00000 0.00000 0.00000 1.00000
Zr3 Zr 0.79271 0.45855 0.77067 1.00000
H1 H 0.55302 0.63203 0.31125 1.00000
H2 H 0.74279 0.08389 0.26741 1.00000
H3 H 0.50000 0.00000 0.00000 1.00000
H4 H 0.25721 0.91611 0.73259 1.00000
H5 H 0.93780 0.87361 0.68585 1.00000
H6 H 0.06220 0.12639 0.31415 1.00000
H7 H 0.44698 0.36797 0.68875 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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