Sr3YHf4O12
Alexandria ALEXAlex-ID: agm045807540 · Space group: Pm (#6)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB3C4D12_7_spg6
Y4Hf3O12 SrHfO3 Hf6O Y2O3
2025-01-22 23:10:12
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm045807540).
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 agm045807540
data_agm045807540
_cell_length_a 5.72127
_cell_length_b 8.19953
_cell_length_c 5.81653
_cell_angle_alpha 90.00000
_cell_angle_beta 89.89262
_cell_angle_gamma 90.00000
_cell_volume 272.86270
_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
Sr1 Sr 0.00256 0.50000 0.96418 1.00000
Sr2 Sr 0.50227 0.00000 0.52788 1.00000
Sr3 Sr 0.99320 0.00000 0.03720 1.00000
Y1 Y 0.50009 0.50000 0.44221 1.00000
Hf1 Hf 0.50095 0.74879 0.99629 1.00000
Hf2 Hf 0.99764 0.25181 0.50167 1.00000
Hf3 Hf 0.50095 0.25121 0.99629 1.00000
Hf4 Hf 0.99764 0.74819 0.50167 1.00000
O1 O 0.56799 0.50000 0.04552 1.00000
O2 O 0.89368 0.50000 0.51753 1.00000
O3 O 0.43268 0.00000 0.97375 1.00000
O4 O 0.06187 0.00000 0.48928 1.00000
O5 O 0.80300 0.78015 0.80075 1.00000
O6 O 0.70137 0.22121 0.29646 1.00000
O7 O 0.21126 0.29119 0.21352 1.00000
O8 O 0.30852 0.69397 0.69286 1.00000
O9 O 0.21126 0.70881 0.21352 1.00000
O10 O 0.30852 0.30603 0.69286 1.00000
O11 O 0.80300 0.21985 0.80075 1.00000
O12 O 0.70137 0.77879 0.29646 1.00000
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