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P2Pb3O8

Alexandria ALEX

Alex-ID: agm005234526 · Space group: C2/c (#15)

Alexandria Database API

Basic Information

Formula
P2Pb3O8
Alex-ID
agm005234526
Elements
3
Sites
26
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
414.34
ų
Cell a
7.1526
Å
Cell b
7.1526
Å
Cell c
9.0759
Å
α angle
71.81
°
β angle
71.81
°
γ angle
76.54
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
P2Pb3O8
P
4.00 · 15.4%
Pb
6.00 · 23.1%
O
16.00 · 61.5%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-2.3386
eV/atom
Corrected total energy
-184.0256
eV
Raw total energy
-172.7890
eV

Electronic Structure

Indirect band gap
3.3535
eV
Direct band gap
3.3535
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C8_272_spg15

Decomposition

P2Pb3O8

Computed at

2022-12-13 00:46:43.251142

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: agm005234526).

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 agm005234526
data_agm005234526
_cell_length_a     7.15259
_cell_length_b     7.15259
_cell_length_c     9.07594
_cell_angle_alpha  71.81156
_cell_angle_beta   71.81156
_cell_angle_gamma  76.54157
_cell_volume       414.34427
_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 0.08793 0.49315 0.19517 1.00000
  P2 P 0.50685 0.91207 0.30483 1.00000
  P3 P 0.91207 0.50685 0.80483 1.00000
  P4 P 0.49315 0.08793 0.69517 1.00000
  Pb1 Pb 0.58501 0.41499 0.25000 1.00000
  Pb2 Pb 0.41499 0.58501 0.75000 1.00000
  Pb3 Pb 0.10609 0.19524 0.56039 1.00000
  Pb4 Pb 0.80476 0.89391 0.93961 1.00000
  Pb5 Pb 0.89391 0.80476 0.43961 1.00000
  Pb6 Pb 0.19524 0.10609 0.06039 1.00000
  O1 O 0.26362 0.42422 0.05981 1.00000
  O2 O 0.57578 0.73638 0.44019 1.00000
  O3 O 0.73638 0.57578 0.94019 1.00000
  O4 O 0.42422 0.26362 0.55981 1.00000
  O5 O 0.51665 0.82942 0.16082 1.00000
  O6 O 0.17058 0.48335 0.33918 1.00000
  O7 O 0.48335 0.17058 0.83918 1.00000
  O8 O 0.82942 0.51665 0.66082 1.00000
  O9 O 0.99110 0.71085 0.13772 1.00000
  O10 O 0.28915 0.00890 0.36228 1.00000
  O11 O 0.00890 0.28915 0.86228 1.00000
  O12 O 0.71085 0.99110 0.63772 1.00000
  O13 O 0.65767 0.06338 0.24520 1.00000
  O14 O 0.93662 0.34233 0.25480 1.00000
  O15 O 0.34233 0.93662 0.75480 1.00000
  O16 O 0.06338 0.65767 0.74520 1.00000
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