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Ag6PbO4

Alexandria ALEX

Alex-ID: agm003661354 · Space group: I-42m (#121)

Basic Information

Formula
Ag6PbO4
Alex-ID
agm003661354
Elements
3
Sites
11
Space group
I-42m (#121)
Crystal system
tetragonal
Volume
210.06
ų
Cell a
6.5389
Å
Cell b
6.5389
Å
Cell c
6.5389
Å
α angle
99.08
°
β angle
114.90
°
γ angle
114.90
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ag6PbO4
Ag
6.00 · 54.5%
Pb
1.00 · 9.1%
O
4.00 · 36.4%

Energy & Stability

Energy above hull
0.2200
eV/atom
Formation energy
-0.3376
eV/atom
Corrected total energy
-44.3620
eV
Raw total energy
-41.5528
eV

Electronic Structure

Indirect band gap
0.2212
eV
Direct band gap
0.3566
eV
DOS at Fermi level
2.1160
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C6_189_spg139

Decomposition

Ag2O Ag5(PbO3)2 Ag

Computed at

2022-04-08 12:56:43.712078

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: agm003661354).

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 agm003661354
data_agm003661354
_cell_length_a     6.53886
_cell_length_b     6.53886
_cell_length_c     6.53886
_cell_angle_alpha  99.08424
_cell_angle_beta   114.90132
_cell_angle_gamma  114.90132
_cell_volume       210.05914
_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
  Ag1 Ag 0.00000 0.95871 0.47845 1.00000
  Ag2 Ag 0.00000 0.47845 0.95871 1.00000
  Ag3 Ag 0.51974 0.04129 0.04129 1.00000
  Ag4 Ag 0.50000 0.00000 0.50000 1.00000
  Ag5 Ag 0.48026 0.52155 0.52155 1.00000
  Ag6 Ag 0.50000 0.50000 0.00000 1.00000
  Pb1 Pb 0.00000 0.00000 0.00000 1.00000
  O1 O 0.00000 0.20136 0.73389 1.00000
  O2 O 0.46747 0.26611 0.26611 1.00000
  O3 O 0.00000 0.73389 0.20136 1.00000
  O4 O 0.53253 0.79864 0.79864 1.00000
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