HfAlP3PbO12
Alexandria ALEXAlex-ID: agm010940477 · Space group: R3c (#161)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABCD3E12_0_spg161
Hf4P6PbO24 AlPO4 P2Pb3O8
2025-01-22 22:40:34
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm010940477).
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 agm010940477
data_agm010940477
_cell_length_a 9.17781
_cell_length_b 9.17781
_cell_length_c 9.17781
_cell_angle_alpha 55.88547
_cell_angle_beta 55.88547
_cell_angle_gamma 55.88547
_cell_volume 494.50697
_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
Hf1 Hf 0.14645 0.14645 0.14645 1.00000
Hf2 Hf 0.64645 0.64645 0.64645 1.00000
Al1 Al 0.34754 0.34754 0.34754 1.00000
Al2 Al 0.84754 0.84754 0.84754 1.00000
P1 P 0.73506 0.47737 0.04368 1.00000
P2 P 0.04368 0.73506 0.47737 1.00000
P3 P 0.47737 0.04368 0.73506 1.00000
P4 P 0.54368 0.97737 0.23506 1.00000
P5 P 0.97737 0.23506 0.54368 1.00000
P6 P 0.23506 0.54368 0.97737 1.00000
Pb1 Pb 0.98884 0.98884 0.98884 1.00000
Pb2 Pb 0.48884 0.48884 0.48884 1.00000
O1 O 0.25586 0.51277 0.14824 1.00000
O2 O 0.51277 0.14824 0.25586 1.00000
O3 O 0.14824 0.25586 0.51277 1.00000
O4 O 0.90410 0.29372 0.08599 1.00000
O5 O 0.55077 0.45424 0.21681 1.00000
O6 O 0.75586 0.64824 0.01277 1.00000
O7 O 0.08599 0.90410 0.29372 1.00000
O8 O 0.21681 0.55077 0.45424 1.00000
O9 O 0.45424 0.21681 0.55077 1.00000
O10 O 0.37480 0.99178 0.22472 1.00000
O11 O 0.71681 0.95424 0.05077 1.00000
O12 O 0.99178 0.22472 0.37480 1.00000
O13 O 0.01277 0.75586 0.64824 1.00000
O14 O 0.29372 0.08599 0.90410 1.00000
O15 O 0.64824 0.01277 0.75586 1.00000
O16 O 0.58599 0.79372 0.40410 1.00000
O17 O 0.79372 0.40410 0.58599 1.00000
O18 O 0.95424 0.05077 0.71681 1.00000
O19 O 0.22472 0.37480 0.99178 1.00000
O20 O 0.40410 0.58599 0.79372 1.00000
O21 O 0.05077 0.71681 0.95424 1.00000
O22 O 0.87480 0.72472 0.49178 1.00000
O23 O 0.49178 0.87480 0.72472 1.00000
O24 O 0.72472 0.49178 0.87480 1.00000
