P2PbO8
Alexandria ALEXAlex-ID: agm005259883 · Space group: P2_1/c (#14)
Basic Information
Formula
P2PbO8
Alex-ID
agm005259883
Elements
3
Sites
44
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
692.91
ų
Cell a
7.6071
Å
Cell b
7.6947
Å
Cell c
12.4705
Å
α angle
90.00
°
β angle
90.00
°
γ angle
108.33
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
P2PbO8
P
8.00 · 18.2%
Pb
4.00 · 9.1%
O
32.00 · 72.7%
Energy & Stability
Energy above hull
0.0000
eV/atom
Formation energy
-2.1392
eV/atom
Corrected total energy
-310.9014
eV
Raw total energy
-288.4281
eV
Electronic Structure
Indirect band gap
1.8460
eV
Direct band gap
1.8460
eV
DOS at Fermi level
0.0000
Total magnetisation
7.9581
μB
Additional Information
Prototype ID
AB2C8_4053_spg14
Decomposition
P2PbO8
Computed at
2024-10-09 17:33:14
Citation
Alexandria website
https://alexandria.icams.rub.de/
Attribution
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005259883).
Reference
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
BibTeX
@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
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Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm005259883
data_agm005259883
_cell_length_a 7.60715
_cell_length_b 7.69469
_cell_length_c 12.47052
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 108.33335
_cell_volume 692.90720
_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
P1 P 0.64115 0.93493 0.62650 1.00000
P2 P 0.14115 0.43493 0.87350 1.00000
P3 P 0.35885 0.06507 0.37350 1.00000
P4 P 0.85885 0.56507 0.12650 1.00000
P5 P 0.59585 0.28812 0.54837 1.00000
P6 P 0.09585 0.78812 0.95163 1.00000
P7 P 0.40415 0.71188 0.45163 1.00000
P8 P 0.90415 0.21188 0.04837 1.00000
Pb1 Pb 0.11691 0.28902 0.56913 1.00000
Pb2 Pb 0.61691 0.78902 0.93087 1.00000
Pb3 Pb 0.88309 0.71098 0.43087 1.00000
Pb4 Pb 0.38309 0.21098 0.06913 1.00000
O1 O 0.45359 0.81634 0.56498 1.00000
O2 O 0.95359 0.31634 0.93502 1.00000
O3 O 0.54641 0.18366 0.43502 1.00000
O4 O 0.04641 0.68366 0.06498 1.00000
O5 O 0.80817 0.94898 0.55746 1.00000
O6 O 0.30817 0.44898 0.94254 1.00000
O7 O 0.19183 0.05102 0.44254 1.00000
O8 O 0.69183 0.55102 0.05746 1.00000
O9 O 0.13139 0.36671 0.76110 1.00000
O10 O 0.63139 0.86671 0.73890 1.00000
O11 O 0.86861 0.63329 0.23890 1.00000
O12 O 0.36861 0.13329 0.26110 1.00000
O13 O 0.60917 0.13277 0.63201 1.00000
O14 O 0.10917 0.63277 0.86799 1.00000
O15 O 0.39083 0.86723 0.36799 1.00000
O16 O 0.89083 0.36723 0.13201 1.00000
O17 O 0.78897 0.42188 0.53544 1.00000
O18 O 0.28897 0.92188 0.96456 1.00000
O19 O 0.21103 0.57812 0.46456 1.00000
O20 O 0.71103 0.07812 0.03544 1.00000
O21 O 0.44372 0.35730 0.58747 1.00000
O22 O 0.94372 0.85730 0.91253 1.00000
O23 O 0.55628 0.64270 0.41253 1.00000
O24 O 0.05628 0.14270 0.08747 1.00000
O25 O 0.07998 0.79620 0.66283 1.00000
O26 O 0.57998 0.29620 0.83717 1.00000
O27 O 0.92002 0.20380 0.33717 1.00000
O28 O 0.42002 0.70380 0.16283 1.00000
O29 O 0.16377 0.95127 0.69550 1.00000
O30 O 0.66377 0.45127 0.80450 1.00000
O31 O 0.83623 0.04873 0.30450 1.00000
O32 O 0.33623 0.54873 0.19550 1.00000
