CaP2PbO7
Alexandria ALEXAlex-ID: agm013206034 · Space group: P2_1/c (#14)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC2D7_34_spg14
P2Pb2O7 Ca2P2O7
2024-10-16 02:49:11.848511
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm013206034).
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 agm013206034
data_agm013206034
_cell_length_a 9.24010
_cell_length_b 7.71114
_cell_length_c 9.68888
_cell_angle_alpha 70.43144
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 650.47555
_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 0.96784 0.71869 0.66970 1.00000
Ca2 Ca 0.46784 0.28131 0.83030 1.00000
Ca3 Ca 0.53216 0.71869 0.16970 1.00000
Ca4 Ca 0.03216 0.28131 0.33030 1.00000
P1 P 0.72623 0.12064 0.17492 1.00000
P2 P 0.21597 0.50378 0.56323 1.00000
P3 P 0.77377 0.12064 0.67492 1.00000
P4 P 0.28403 0.50378 0.06323 1.00000
P5 P 0.22623 0.87936 0.32508 1.00000
P6 P 0.71597 0.49622 0.93677 1.00000
P7 P 0.78403 0.49622 0.43677 1.00000
P8 P 0.27377 0.87936 0.82508 1.00000
Pb1 Pb 0.05787 0.23707 0.92628 1.00000
Pb2 Pb 0.94213 0.76293 0.07372 1.00000
Pb3 Pb 0.55787 0.76293 0.57372 1.00000
Pb4 Pb 0.44213 0.23707 0.42628 1.00000
O1 O 0.16606 0.71709 0.47782 1.00000
O2 O 0.61538 0.16992 0.68782 1.00000
O3 O 0.88462 0.16992 0.18782 1.00000
O4 O 0.37457 0.49657 0.61311 1.00000
O5 O 0.83394 0.28291 0.52218 1.00000
O6 O 0.13024 0.87461 0.19927 1.00000
O7 O 0.62543 0.50343 0.38689 1.00000
O8 O 0.10795 0.45699 0.69113 1.00000
O9 O 0.30391 0.38881 0.96371 1.00000
O10 O 0.86976 0.12539 0.80073 1.00000
O11 O 0.36976 0.87461 0.69927 1.00000
O12 O 0.79236 0.94367 0.63661 1.00000
O13 O 0.29236 0.05633 0.86339 1.00000
O14 O 0.33394 0.71709 0.97782 1.00000
O15 O 0.63024 0.12539 0.30073 1.00000
O16 O 0.11538 0.83008 0.81218 1.00000
O17 O 0.20764 0.05633 0.36339 1.00000
O18 O 0.89205 0.54301 0.30887 1.00000
O19 O 0.19609 0.38881 0.46371 1.00000
O20 O 0.80391 0.61119 0.53629 1.00000
O21 O 0.87457 0.50343 0.88689 1.00000
O22 O 0.39205 0.45699 0.19113 1.00000
O23 O 0.60795 0.54301 0.80887 1.00000
O24 O 0.38462 0.83008 0.31218 1.00000
O25 O 0.70764 0.94367 0.13661 1.00000
O26 O 0.12543 0.49657 0.11311 1.00000
O27 O 0.69609 0.61119 0.03629 1.00000
O28 O 0.66606 0.28291 0.02218 1.00000
