BaCrP3PbO12
Alexandria ALEXAlex-ID: agm010948013 · Space group: R-3 (#148)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABCD3E12_6_spg148
Ba2P2O7 BaP2PbO7 BaCr2(P2O7)2 Cr2P4Pb3O16 BaO10
2025-02-05 21:32:37
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm010948013).
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 agm010948013
data_agm010948013
_cell_length_a 9.45246
_cell_length_b 9.45246
_cell_length_c 9.45246
_cell_angle_alpha 53.22161
_cell_angle_beta 53.22161
_cell_angle_gamma 53.22161
_cell_volume 502.38764
_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 0.00000 1.00000
Ba2 Ba 0.50000 0.50000 0.50000 1.00000
Cr1 Cr 0.15714 0.15714 0.15714 1.00000
Cr2 Cr 0.84286 0.84286 0.84286 1.00000
P1 P 0.45512 0.04026 0.76472 1.00000
P2 P 0.95974 0.23528 0.54488 1.00000
P3 P 0.23528 0.54488 0.95974 1.00000
P4 P 0.04026 0.76472 0.45512 1.00000
P5 P 0.54488 0.95974 0.23528 1.00000
P6 P 0.76472 0.45512 0.04026 1.00000
Pb1 Pb 0.65159 0.65159 0.65159 1.00000
Pb2 Pb 0.34841 0.34841 0.34841 1.00000
O1 O 0.25761 0.54849 0.10918 1.00000
O2 O 0.89082 0.74239 0.45151 1.00000
O3 O 0.65229 0.01700 0.71722 1.00000
O4 O 0.31252 0.03134 0.96772 1.00000
O5 O 0.71722 0.65229 0.01700 1.00000
O6 O 0.37111 0.24040 0.62094 1.00000
O7 O 0.74239 0.45151 0.89082 1.00000
O8 O 0.62889 0.75960 0.37906 1.00000
O9 O 0.75960 0.37906 0.62889 1.00000
O10 O 0.37906 0.62889 0.75960 1.00000
O11 O 0.03228 0.68748 0.96866 1.00000
O12 O 0.62094 0.37111 0.24040 1.00000
O13 O 0.96866 0.03228 0.68748 1.00000
O14 O 0.68748 0.96866 0.03228 1.00000
O15 O 0.24040 0.62094 0.37111 1.00000
O16 O 0.54849 0.10918 0.25761 1.00000
O17 O 0.28278 0.34771 0.98300 1.00000
O18 O 0.03134 0.96772 0.31252 1.00000
O19 O 0.98300 0.28278 0.34771 1.00000
O20 O 0.96772 0.31252 0.03134 1.00000
O21 O 0.34771 0.98300 0.28278 1.00000
O22 O 0.01700 0.71722 0.65229 1.00000
O23 O 0.10918 0.25761 0.54849 1.00000
O24 O 0.45151 0.89082 0.74239 1.00000
