TiMnP3PbO12
Alexandria ALEXAlex-ID: agm010943754 · Space group: Cc (#9)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABCD3E12_11_spg161
MnPO4 TiP2PbO8
2025-03-13 05:39:23
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm010943754).
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 agm010943754
data_agm010943754
_cell_length_a 8.60847
_cell_length_b 8.60847
_cell_length_c 9.30626
_cell_angle_alpha 60.65169
_cell_angle_beta 119.34831
_cell_angle_gamma 120.85885
_cell_volume 489.06773
_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
Ti1 Ti 0.14447 0.35225 0.44657 1.00000
Ti2 Ti 0.64775 0.85553 0.94657 1.00000
Mn1 Mn 0.35697 0.14977 0.04444 1.00000
Mn2 Mn 0.85023 0.64303 0.54444 1.00000
P1 P 0.74637 0.45741 0.24987 1.00000
P2 P 0.03463 0.03274 0.26019 1.00000
P3 P 0.46367 0.74878 0.24774 1.00000
P4 P 0.54259 0.25363 0.74987 1.00000
P5 P 0.96726 0.96537 0.76019 1.00000
P6 P 0.25122 0.53633 0.74774 1.00000
Pb1 Pb 0.98470 0.50325 0.97692 1.00000
Pb2 Pb 0.49675 0.01530 0.47692 1.00000
O1 O 0.26089 0.35754 0.90643 1.00000
O2 O 0.54779 0.24860 0.91736 1.00000
O3 O 0.15140 0.98357 0.91758 1.00000
O4 O 0.93174 0.44695 0.27052 1.00000
O5 O 0.57544 0.27510 0.21207 1.00000
O6 O 0.75140 0.45221 0.41736 1.00000
O7 O 0.04758 0.19800 0.29608 1.00000
O8 O 0.22124 0.08249 0.23607 1.00000
O9 O 0.42598 0.91817 0.22764 1.00000
O10 O 0.36304 0.27842 0.59176 1.00000
O11 O 0.72490 0.42456 0.71207 1.00000
O12 O 0.99099 0.13821 0.59209 1.00000
O13 O 0.01643 0.84860 0.41758 1.00000
O14 O 0.28747 0.56339 0.27835 1.00000
O15 O 0.64246 0.73911 0.40643 1.00000
O16 O 0.55305 0.06826 0.77052 1.00000
O17 O 0.80200 0.95242 0.79608 1.00000
O18 O 0.91751 0.77876 0.73607 1.00000
O19 O 0.22258 0.51613 0.57842 1.00000
O20 O 0.43661 0.71253 0.77835 1.00000
O21 O 0.08183 0.57402 0.72764 1.00000
O22 O 0.86179 0.00901 0.09209 1.00000
O23 O 0.48387 0.77742 0.07842 1.00000
O24 O 0.72158 0.63696 0.09176 1.00000
