Navigation

HEAS Data Platform · Materials Science Database

Pb3O3F

Alexandria ALEX

Alex-ID: agm003547799 · Space group: R-3 (#148)

Alexandria Database API

Basic Information

Formula
Pb3O3F
Alex-ID
agm003547799
Elements
3
Sites
14
Space group
R-3 (#148)
Crystal system
trigonal
Volume
265.96
ų
Cell a
6.9441
Å
Cell b
6.9441
Å
Cell c
7.5256
Å
α angle
62.52
°
β angle
62.52
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pb3O3F
Pb
6.00 · 42.9%
O
6.00 · 42.9%
F
2.00 · 14.3%

Energy & Stability

Energy above hull
0.1422
eV/atom
Formation energy
-1.5871
eV/atom
Corrected total energy
-77.0598
eV
Raw total energy
-72.8461
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
13.2348
Total magnetisation
1.6004
μB

Additional Information

Prototype ID

AB3C3_11_spg148

Decomposition

Pb2OF2 Pb3O4 PbO

Computed at

2022-04-03 05:55:05.272137

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: agm003547799).

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 agm003547799
data_agm003547799
_cell_length_a     6.94415
_cell_length_b     6.94415
_cell_length_c     7.52562
_cell_angle_alpha  62.52464
_cell_angle_beta   62.52464
_cell_angle_gamma  60.00000
_cell_volume       265.96493
_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
  Pb1 Pb 0.24990 0.57644 0.26368 1.00000
  Pb2 Pb 0.90997 0.24990 0.26368 1.00000
  Pb3 Pb 0.57644 0.90997 0.26368 1.00000
  Pb4 Pb 0.42356 0.09003 0.73632 1.00000
  Pb5 Pb 0.09003 0.75010 0.73632 1.00000
  Pb6 Pb 0.75010 0.42356 0.73632 1.00000
  O1 O 0.47010 0.77771 0.63350 1.00000
  O2 O 0.77771 0.11869 0.63350 1.00000
  O3 O 0.11869 0.47010 0.63350 1.00000
  O4 O 0.88131 0.52990 0.36650 1.00000
  O5 O 0.22229 0.88131 0.36650 1.00000
  O6 O 0.52990 0.22229 0.36650 1.00000
  F1 F 0.33651 0.33651 0.99046 1.00000
  F2 F 0.66349 0.66349 0.00954 1.00000
Get direct link