PaFe(BiO3)2
Alexandria ALEXAlex-ID: agm004954445 · Space group: C2/m (#12)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC2D6_468_spg2
Bi2O3 FeO PaBiO4 Bi
2022-07-29 21:58:56.269270
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm004954445).
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 agm004954445
data_agm004954445
_cell_length_a 6.20812
_cell_length_b 5.86784
_cell_length_c 5.81343
_cell_angle_alpha 120.31009
_cell_angle_beta 120.54717
_cell_angle_gamma 90.00000
_cell_volume 147.78407
_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
Pa1 Pa 0.50000 0.00000 0.00000 1.00000
Fe1 Fe 0.00000 0.50000 0.00000 1.00000
Bi1 Bi 0.19192 0.23127 0.46253 1.00000
Bi2 Bi 0.80808 0.76873 0.53747 1.00000
O1 O 0.35809 0.74958 0.49916 1.00000
O2 O 0.17201 0.17376 0.84270 1.00000
O3 O 0.82799 0.33106 0.15730 1.00000
O4 O 0.17201 0.66894 0.84270 1.00000
O5 O 0.82799 0.82624 0.15730 1.00000
O6 O 0.64191 0.25042 0.50084 1.00000
Get direct link