HfIr2O
Alexandria ALEXAlex-ID: agm002869909 · Space group: I-42d (#122)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC2_7_spg122
HfIr3 Ir HfO2
2017-02-23 22:18:34
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm002869909).
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 agm002869909
data_agm002869909
_cell_length_a 4.89724
_cell_length_b 4.89724
_cell_length_c 6.88363
_cell_angle_alpha 69.16262
_cell_angle_beta 69.16262
_cell_angle_gamma 90.00000
_cell_volume 142.67939
_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
Ir1 Ir 0.50080 0.12500 0.25000 1.00000
Ir2 Ir 0.24920 0.62500 0.25000 1.00000
Ir3 Ir 0.37500 0.49920 0.75000 1.00000
Ir4 Ir 0.87500 0.75080 0.75000 1.00000
Hf1 Hf 0.00000 0.00000 0.00000 1.00000
Hf2 Hf 0.75000 0.25000 0.50000 1.00000
O1 O 0.50000 0.50000 0.00000 1.00000
O2 O 0.25000 0.75000 0.50000 1.00000
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