Hf2H2Ru5
Alexandria ALEXAlex-ID: agm006397013 · Space group: Imma (#74)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
A2B2C5_630_spg9
HfH3Ru Ru HfRu
2024-02-27 03:15:25
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm006397013).
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 agm006397013
data_agm006397013
_cell_length_a 8.77564
_cell_length_b 8.77564
_cell_length_c 8.77564
_cell_angle_alpha 142.73829
_cell_angle_beta 142.81458
_cell_angle_gamma 53.66097
_cell_volume 245.71458
_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
Hf1 Hf 0.61176 0.12578 0.48598 1.00000
Hf2 Hf 0.38824 0.87422 0.51402 1.00000
Hf3 Hf 0.13980 0.62578 0.51402 1.00000
Hf4 Hf 0.86020 0.37422 0.48598 1.00000
H1 H 0.50000 0.50000 0.00000 1.00000
H2 H 0.00000 0.00000 0.00000 1.00000
H3 H 0.76644 0.75000 0.01644 1.00000
H4 H 0.23356 0.25000 0.98356 1.00000
Ru1 Ru 0.24843 0.24843 0.50000 1.00000
Ru2 Ru 0.75157 0.25157 0.00000 1.00000
Ru3 Ru 0.24843 0.74843 0.00000 1.00000
Ru4 Ru 0.75157 0.75157 0.50000 1.00000
Ru5 Ru 0.63772 0.62802 0.00971 1.00000
Ru6 Ru 0.36228 0.37198 0.99029 1.00000
Ru7 Ru 0.11831 0.12802 0.99029 1.00000
Ru8 Ru 0.88169 0.87198 0.00971 1.00000
Ru9 Ru 0.00000 0.00000 0.50000 1.00000
Ru10 Ru 0.00000 0.50000 0.00000 1.00000
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