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P2Pb3O7

Alexandria ALEX

Alex-ID: agm101460962 · Space group: P1 (#1)

Basic Information

Formula
P2Pb3O7
Alex-ID
agm101460962
Elements
3
Sites
12
Space group
P1 (#1)
Crystal system
triclinic
Volume
269.09
ų
Cell a
5.4254
Å
Cell b
5.4400
Å
Cell c
11.0129
Å
α angle
74.73
°
β angle
76.00
°
γ angle
59.97
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
P2Pb3O7
P
2.00 · 16.7%
Pb
3.00 · 25.0%
O
7.00 · 58.3%

Energy & Stability

Energy above hull
0.1632
eV/atom
Formation energy
-2.0558
eV/atom
Corrected total energy
-81.3221
eV
Raw total energy
-76.4060
eV

Electronic Structure

Indirect band gap
2.1608
eV
Direct band gap
2.4207
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C7_733_spg1

Decomposition

P2Pb2O7 Pb

Computed at

2025-05-19 01:29:26

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: agm101460962).

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 agm101460962
data_agm101460962
_cell_length_a     5.42541
_cell_length_b     5.44002
_cell_length_c     11.01294
_cell_angle_alpha  74.73170
_cell_angle_beta   75.99821
_cell_angle_gamma  59.96667
_cell_volume       269.09414
_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 0.71306 0.81670 0.75163 1.00000
  P2 P 0.23353 0.29957 0.23575 1.00000
  Pb1 Pb 0.97265 0.05834 0.99607 1.00000
  Pb2 Pb 0.88175 0.92270 0.32591 1.00000
  Pb3 Pb 0.08326 0.17808 0.65317 1.00000
  O1 O 0.74509 0.88545 0.60539 1.00000
  O2 O 0.56391 0.20785 0.17775 1.00000
  O3 O 0.05868 0.62984 0.17050 1.00000
  O4 O 0.14547 0.12085 0.17471 1.00000
  O5 O 0.39011 0.90555 0.80622 1.00000
  O6 O 0.81452 0.98793 0.80410 1.00000
  O7 O 0.89798 0.48713 0.79880 1.00000
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