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ZrCu2(PbO3)2

Alexandria ALEX

Alex-ID: agm004570878 · Space group: P-3 (#147)

Alexandria Database API

Basic Information

Formula
ZrCu2(PbO3)2
Alex-ID
agm004570878
Elements
4
Sites
11
Space group
P-3 (#147)
Crystal system
trigonal
Volume
196.42
ų
Cell a
5.4886
Å
Cell b
5.4886
Å
Cell c
7.5289
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ZrCu2(PbO3)2
Zr
1.00 · 9.1%
Cu
2.00 · 18.2%
Pb
2.00 · 18.2%
O
6.00 · 54.5%

Energy & Stability

Energy above hull
0.1778
eV/atom
Formation energy
-1.7309
eV/atom
Corrected total energy
-73.0741
eV
Raw total energy
-68.8603
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0138
eV
DOS at Fermi level
6.4749
Total magnetisation
2.0230
μB

Additional Information

Prototype ID

AB2C2D6_19_spg147

Decomposition

CuO ZrO2 PbO

Computed at

2022-06-24 13:10:15.675789

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: agm004570878).

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 agm004570878
data_agm004570878
_cell_length_a     5.48863
_cell_length_b     5.48863
_cell_length_c     7.52891
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       196.42227
_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
  Zr1 Zr 0.00000 0.00000 0.00000 1.00000
  Cu1 Cu 0.33333 0.66667 0.85682 1.00000
  Cu2 Cu 0.66667 0.33333 0.14318 1.00000
  Pb1 Pb 0.33333 0.66667 0.32986 1.00000
  Pb2 Pb 0.66667 0.33333 0.67014 1.00000
  O1 O 0.31827 0.31609 0.83639 1.00000
  O2 O 0.99782 0.68173 0.83639 1.00000
  O3 O 0.68391 0.00218 0.83639 1.00000
  O4 O 0.68173 0.68391 0.16361 1.00000
  O5 O 0.00218 0.31827 0.16361 1.00000
  O6 O 0.31609 0.99782 0.16361 1.00000
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