BaMnP3PbO12
Alexandria ALEXAlex-ID: agm010956572 · Space group: P-1 (#2)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABCD3E12_6_spg148
Mn2P4Pb3O16 P2PbO8 BaP2PbO7 BaMn(PO4)2 BaO10
2025-02-25 08:39:52
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm010956572).
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 agm010956572
data_agm010956572
_cell_length_a 8.46252
_cell_length_b 8.47181
_cell_length_c 9.50230
_cell_angle_alpha 62.10796
_cell_angle_beta 64.78040
_cell_angle_gamma 61.26083
_cell_volume 509.84248
_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
Mn1 Mn 0.16407 0.15263 0.52729 1.00000
Mn2 Mn 0.83593 0.84737 0.47271 1.00000
P1 P 0.75883 0.46002 0.74465 1.00000
P2 P 0.55291 0.94891 0.25810 1.00000
P3 P 0.96226 0.23350 0.26089 1.00000
P4 P 0.44709 0.05109 0.74190 1.00000
P5 P 0.24117 0.53998 0.25535 1.00000
P6 P 0.03774 0.76650 0.73911 1.00000
Pb1 Pb 0.65563 0.65166 0.04447 1.00000
Pb2 Pb 0.34437 0.34834 0.95553 1.00000
O1 O 0.10243 0.25840 0.08543 1.00000
O2 O 0.45353 0.89498 0.91658 1.00000
O3 O 0.71128 0.66008 0.61145 1.00000
O4 O 0.95230 0.31831 0.69860 1.00000
O5 O 0.99831 0.72268 0.62007 1.00000
O6 O 0.60934 0.38144 0.77186 1.00000
O7 O 0.89757 0.74160 0.91457 1.00000
O8 O 0.39066 0.61856 0.22814 1.00000
O9 O 0.64548 0.75177 0.22733 1.00000
O10 O 0.76391 0.37715 0.23852 1.00000
O11 O 0.96855 0.02839 0.31932 1.00000
O12 O 0.23609 0.62285 0.76148 1.00000
O13 O 0.69863 0.96596 0.30330 1.00000
O14 O 0.04770 0.68169 0.30140 1.00000
O15 O 0.35452 0.24823 0.77267 1.00000
O16 O 0.26267 0.54071 0.08243 1.00000
O17 O 0.00169 0.27732 0.37993 1.00000
O18 O 0.30137 0.03404 0.69670 1.00000
O19 O 0.36824 0.95641 0.38783 1.00000
O20 O 0.03145 0.97161 0.68068 1.00000
O21 O 0.28872 0.33992 0.38855 1.00000
O22 O 0.63176 0.04359 0.61217 1.00000
O23 O 0.54647 0.10502 0.08342 1.00000
O24 O 0.73733 0.45929 0.91757 1.00000
