HfO2
Alexandria ALEXAlex-ID: agm005221655 · Space group: P2_1/c (#14)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2_156_spg14
HfO2
2022-12-02 00:38:14
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005221655).
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 agm005221655
data_agm005221655
_cell_length_a 5.19362
_cell_length_b 5.14293
_cell_length_c 5.32483
_cell_angle_alpha 80.31370
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 140.20079
_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 0.54265 0.72401 0.70789 1.00000
Hf2 Hf 0.04265 0.27599 0.79211 1.00000
Hf3 Hf 0.45735 0.27599 0.29211 1.00000
Hf4 Hf 0.95735 0.72401 0.20789 1.00000
O1 O 0.25733 0.55103 0.97763 1.00000
O2 O 0.75733 0.44897 0.52237 1.00000
O3 O 0.74267 0.44897 0.02237 1.00000
O4 O 0.24267 0.55103 0.47763 1.00000
O5 O 0.67013 0.93231 0.34722 1.00000
O6 O 0.17013 0.06769 0.15278 1.00000
O7 O 0.32987 0.06769 0.65278 1.00000
O8 O 0.82987 0.93231 0.84722 1.00000
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