Ca2Y2Hf3MnO12
Alexandria ALEXAlex-ID: agm010789355 · Space group: P1 (#1)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C2D3E12_32_spg1
Y4Hf3O12 CaHfO3 Y2O3 MnO
2024-05-14 21:18:48.680936
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm010789355).
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 agm010789355
data_agm010789355
_cell_length_a 5.53765
_cell_length_b 5.80792
_cell_length_c 8.02572
_cell_angle_alpha 90.37782
_cell_angle_beta 90.58242
_cell_angle_gamma 90.20216
_cell_volume 258.10425
_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
Ca1 Ca 0.48772 0.45661 0.23466 1.00000
Ca2 Ca 0.98907 0.05721 0.76558 1.00000
Y1 Y 0.02073 0.92410 0.23066 1.00000
Y2 Y 0.52306 0.56150 0.76206 1.00000
Hf1 Hf 0.50013 0.00310 0.50021 1.00000
Hf2 Hf 0.00106 0.49323 0.49831 1.00000
Hf3 Hf 0.50133 0.00712 0.00056 1.00000
Mn1 Mn 0.00385 0.49278 0.99857 1.00000
O1 O 0.18891 0.17897 0.05761 1.00000
O2 O 0.29109 0.71210 0.43485 1.00000
O3 O 0.78702 0.78613 0.56913 1.00000
O4 O 0.67268 0.30993 0.94083 1.00000
O5 O 0.79797 0.81075 0.94912 1.00000
O6 O 0.69114 0.30271 0.56822 1.00000
O7 O 0.18890 0.18927 0.43118 1.00000
O8 O 0.30821 0.71314 0.05893 1.00000
O9 O 0.62581 0.04418 0.25468 1.00000
O10 O 0.88696 0.55310 0.26025 1.00000
O11 O 0.39483 0.95158 0.74770 1.00000
O12 O 0.13953 0.45248 0.73688 1.00000
Get direct link