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P2PbO8

Alexandria ALEX

Alex-ID: agm005256702 · Space group: P-1 (#2)

Alexandria Database API

Basic Information

Formula
P2PbO8
Alex-ID
agm005256702
Elements
3
Sites
22
Space group
P-1 (#2)
Crystal system
triclinic
Volume
337.41
ų
Cell a
5.1703
Å
Cell b
7.8728
Å
Cell c
10.4888
Å
α angle
113.02
°
β angle
106.69
°
γ angle
106.17
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
P2PbO8
P
4.00 · 18.2%
Pb
2.00 · 9.1%
O
16.00 · 72.7%

Energy & Stability

Energy above hull
0.1188
eV/atom
Formation energy
-2.0205
eV/atom
Corrected total energy
-152.8379
eV
Raw total energy
-141.6013
eV

Electronic Structure

Indirect band gap
1.7514
eV
Direct band gap
1.7688
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C8_4054_spg2

Decomposition

P2PbO8

Computed at

2024-10-09 14:46:01

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: agm005256702).

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

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data 
# CIF generated by HEAS from Alexandria entry agm005256702
data_agm005256702
_cell_length_a     5.17026
_cell_length_b     7.87275
_cell_length_c     10.48879
_cell_angle_alpha  113.01710
_cell_angle_beta   106.68749
_cell_angle_gamma  106.16933
_cell_volume       337.40927
_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 0.88929 0.25531 0.02438 1.00000
  P2 P 0.11071 0.74469 0.97562 1.00000
  P3 P 0.86570 0.76849 0.54053 1.00000
  P4 P 0.13430 0.23151 0.45947 1.00000
  Pb1 Pb 0.47224 0.73328 0.75019 1.00000
  Pb2 Pb 0.52776 0.26672 0.24981 1.00000
  O1 O 0.17307 0.35413 0.17637 1.00000
  O2 O 0.82693 0.64587 0.82363 1.00000
  O3 O 0.94101 0.38922 0.94036 1.00000
  O4 O 0.05899 0.61078 0.05964 1.00000
  O5 O 0.83069 0.05023 0.89400 1.00000
  O6 O 0.16931 0.94977 0.10600 1.00000
  O7 O 0.61633 0.25593 0.05640 1.00000
  O8 O 0.38367 0.74407 0.94360 1.00000
  O9 O 0.57456 0.71674 0.55839 1.00000
  O10 O 0.42544 0.28326 0.44161 1.00000
  O11 O 0.84705 0.59346 0.39848 1.00000
  O12 O 0.15295 0.40654 0.60152 1.00000
  O13 O 0.86674 0.95944 0.51310 1.00000
  O14 O 0.13326 0.04056 0.48690 1.00000
  O15 O 0.15755 0.85553 0.68672 1.00000
  O16 O 0.84245 0.14447 0.31328 1.00000
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