SrCa3Hf4O12
Alexandria ALEXAlex-ID: agm003224366 · Space group: Pm (#6)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB3C4D12_7_spg6
CaHfO3 SrHfO3
2021-12-07 23:07:53.764655
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm003224366).
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 agm003224366
data_agm003224366
_cell_length_a 8.07125
_cell_length_b 5.64613
_cell_length_c 5.78309
_cell_angle_alpha 90.09188
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 263.54240
_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 0.50000 0.49068 0.53650 1.00000
Ca1 Ca 0.50000 0.01323 0.04611 1.00000
Ca2 Ca 0.00000 0.51080 0.45005 1.00000
Ca3 Ca 0.00000 0.99099 0.95859 1.00000
Hf1 Hf 0.24674 0.00067 0.50094 1.00000
Hf2 Hf 0.75203 0.49968 0.99818 1.00000
Hf3 Hf 0.75326 0.00067 0.50094 1.00000
Hf4 Hf 0.24797 0.49968 0.99818 1.00000
O1 O 0.50000 0.59813 0.98297 1.00000
O2 O 0.50000 0.92416 0.46202 1.00000
O3 O 0.00000 0.40191 0.02914 1.00000
O4 O 0.00000 0.10125 0.54184 1.00000
O5 O 0.30128 0.19950 0.79831 1.00000
O6 O 0.71027 0.29129 0.28949 1.00000
O7 O 0.80535 0.79318 0.20754 1.00000
O8 O 0.19882 0.70009 0.70194 1.00000
O9 O 0.19465 0.79318 0.20754 1.00000
O10 O 0.80118 0.70009 0.70194 1.00000
O11 O 0.69872 0.19950 0.79831 1.00000
O12 O 0.28973 0.29129 0.28949 1.00000
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