BaPuHf2O8
Alexandria ALEXAlex-ID: agm004906540 · Space group: Cmmm (#65)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC2D8_356_spg65
BaPuO4 HfO2
2023-01-01 22:25:17.594610
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm004906540).
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 agm004906540
data_agm004906540
_cell_length_a 5.15700
_cell_length_b 5.15114
_cell_length_c 6.85062
_cell_angle_alpha 89.68956
_cell_angle_beta 89.69069
_cell_angle_gamma 87.64340
_cell_volume 181.82377
_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
Ba1 Ba 0.00000 0.00000 0.50000 1.00000
Pu1 Pu 0.00000 0.00000 0.00000 1.00000
Hf1 Hf 0.49820 0.49814 0.74836 1.00000
Hf2 Hf 0.50180 0.50186 0.25164 1.00000
O1 O 0.20970 0.78605 0.19873 1.00000
O2 O 0.69526 0.69644 0.00088 1.00000
O3 O 0.78771 0.21128 0.19867 1.00000
O4 O 0.79030 0.21395 0.80127 1.00000
O5 O 0.30474 0.30356 0.99912 1.00000
O6 O 0.21229 0.78872 0.80133 1.00000
O7 O 0.66032 0.66317 0.49802 1.00000
O8 O 0.33968 0.33683 0.50198 1.00000
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