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Cu2Pt(PbO3)2

Alexandria ALEX

Alex-ID: agm004570002 · Space group: R-3m (#166)

Basic Information

Formula
Cu2Pt(PbO3)2
Alex-ID
agm004570002
Elements
4
Sites
11
Space group
R-3m (#166)
Crystal system
trigonal
Volume
154.87
ų
Cell a
5.8795
Å
Cell b
5.8795
Å
Cell c
6.1875
Å
α angle
61.63
°
β angle
61.63
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cu2Pt(PbO3)2
Cu
2.00 · 18.2%
Pt
1.00 · 9.1%
Pb
2.00 · 18.2%
O
6.00 · 54.5%

Energy & Stability

Energy above hull
0.1342
eV/atom
Formation energy
-1.0196
eV/atom
Corrected total energy
-62.7893
eV
Raw total energy
-58.5756
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0029
eV
DOS at Fermi level
8.7055
Total magnetisation
1.6314
μB

Additional Information

Prototype ID

AB2C2D6_26_spg166

Decomposition

Pt4Pb4O13 CuO Pt2PbO4 PbO

Computed at

2022-06-24 12:25:49.595796

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: agm004570002).

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 agm004570002
data_agm004570002
_cell_length_a     5.87950
_cell_length_b     5.87950
_cell_length_c     6.18754
_cell_angle_alpha  61.63365
_cell_angle_beta   61.63365
_cell_angle_gamma  60.00000
_cell_volume       154.87359
_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
  Cu1 Cu 0.40572 0.40572 0.78283 1.00000
  Cu2 Cu 0.59428 0.59428 0.21717 1.00000
  Pt1 Pt 0.00000 0.00000 0.00000 1.00000
  Pb1 Pb 0.79171 0.79171 0.62488 1.00000
  Pb2 Pb 0.20829 0.20829 0.37512 1.00000
  O1 O 0.76470 0.76470 0.25591 1.00000
  O2 O 0.21469 0.76470 0.25591 1.00000
  O3 O 0.76470 0.21469 0.25591 1.00000
  O4 O 0.23530 0.78531 0.74409 1.00000
  O5 O 0.78531 0.23530 0.74409 1.00000
  O6 O 0.23530 0.23530 0.74409 1.00000
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