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Cu2As2PbO10

Alexandria ALEX

Alex-ID: agm005274047 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
Cu2As2PbO10
Alex-ID
agm005274047
Elements
4
Sites
15
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
205.20
ų
Cell a
5.5581
Å
Cell b
5.5581
Å
Cell c
8.2080
Å
α angle
66.63
°
β angle
66.63
°
γ angle
66.92
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cu2As2PbO10
Cu
2.00 · 13.3%
As
2.00 · 13.3%
Pb
1.00 · 6.7%
O
10.00 · 66.7%

Energy & Stability

Energy above hull
0.1858
eV/atom
Formation energy
-1.1745
eV/atom
Corrected total energy
-88.5275
eV
Raw total energy
-81.5046
eV

Electronic Structure

Indirect band gap
0.0081
eV
Direct band gap
0.0737
eV
DOS at Fermi level
7.1616
Total magnetisation
2.0071
μB

Additional Information

Prototype ID

AB2C2D10_2_spg12

Decomposition

Cu5O6 CuO5 As2PbO6

Computed at

2023-05-06 23:17:32.747041

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: agm005274047).

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 agm005274047
data_agm005274047
_cell_length_a     5.55807
_cell_length_b     5.55807
_cell_length_c     8.20802
_cell_angle_alpha  66.62501
_cell_angle_beta   66.62501
_cell_angle_gamma  66.91794
_cell_volume       205.19941
_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 0.00000 0.50000 0.50000 1.00000
  Cu2 Cu 0.50000 0.00000 0.50000 1.00000
  As1 As 0.57415 0.57415 0.22740 1.00000
  As2 As 0.42585 0.42585 0.77260 1.00000
  Pb1 Pb 0.00000 0.00000 0.00000 1.00000
  O1 O 0.82242 0.82242 0.55989 1.00000
  O2 O 0.17758 0.17758 0.44011 1.00000
  O3 O 0.28334 0.28334 0.99865 1.00000
  O4 O 0.71666 0.71666 0.00135 1.00000
  O5 O 0.67227 0.67227 0.36076 1.00000
  O6 O 0.32773 0.32773 0.63924 1.00000
  O7 O 0.21793 0.68349 0.27041 1.00000
  O8 O 0.78207 0.31651 0.72959 1.00000
  O9 O 0.31651 0.78207 0.72959 1.00000
  O10 O 0.68349 0.21793 0.27041 1.00000
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