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Pt2PbO4

Alexandria ALEX

Alex-ID: agm005227250 · Space group: P-1 (#2)

Alexandria Database API

Basic Information

Formula
Pt2PbO4
Alex-ID
agm005227250
Elements
3
Sites
14
Space group
P-1 (#2)
Crystal system
triclinic
Volume
212.46
ų
Cell a
6.4484
Å
Cell b
5.5882
Å
Cell c
6.8274
Å
α angle
111.57
°
β angle
83.43
°
γ angle
111.74
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pt2PbO4
Pt
4.00 · 28.6%
Pb
2.00 · 14.3%
O
8.00 · 57.1%

Energy & Stability

Energy above hull
0.1720
eV/atom
Formation energy
-0.9390
eV/atom
Corrected total energy
-84.5798
eV
Raw total energy
-78.9614
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
6.4298
Total magnetisation
1.0847
μB

Additional Information

Prototype ID

AB2C4_1816_spg2

Decomposition

Pt2PbO4

Computed at

2023-05-06 20:08:44.958920

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: agm005227250).

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 agm005227250
data_agm005227250
_cell_length_a     6.44843
_cell_length_b     5.58815
_cell_length_c     6.82743
_cell_angle_alpha  111.56696
_cell_angle_beta   83.43199
_cell_angle_gamma  111.73977
_cell_volume       212.45973
_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
  Pt1 Pt 0.50000 0.00000 0.50000 1.00000
  Pt2 Pt 0.00000 0.50000 0.50000 1.00000
  Pt3 Pt 0.50000 0.50000 0.00000 1.00000
  Pt4 Pt 0.50000 0.50000 0.50000 1.00000
  Pb1 Pb 0.07797 0.86786 0.17285 1.00000
  Pb2 Pb 0.92203 0.13214 0.82715 1.00000
  O1 O 0.58583 0.67866 0.79192 1.00000
  O2 O 0.41417 0.32134 0.20808 1.00000
  O3 O 0.95663 0.43200 0.20775 1.00000
  O4 O 0.04337 0.56800 0.79225 1.00000
  O5 O 0.83403 0.10024 0.46512 1.00000
  O6 O 0.16597 0.89976 0.53488 1.00000
  O7 O 0.43520 0.82692 0.19295 1.00000
  O8 O 0.56480 0.17308 0.80705 1.00000
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