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ZnIn(PbO3)2

Alexandria ALEX

Alex-ID: agm004950776 · Space group: R3 (#146)

Basic Information

Formula
ZnIn(PbO3)2
Alex-ID
agm004950776
Elements
4
Sites
10
Space group
R3 (#146)
Crystal system
trigonal
Volume
138.47
ų
Cell a
5.6583
Å
Cell b
5.6587
Å
Cell c
5.9656
Å
α angle
61.72
°
β angle
61.72
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ZnIn(PbO3)2
Zn
1.00 · 10.0%
In
1.00 · 10.0%
Pb
2.00 · 20.0%
O
6.00 · 60.0%

Energy & Stability

Energy above hull
0.0624
eV/atom
Formation energy
-1.5345
eV/atom
Corrected total energy
-56.5583
eV
Raw total energy
-52.3446
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.1051
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D6_266_spg146

Decomposition

Pb3O4 PbO2 In2O3 ZnO

Computed at

2022-08-01 06:46:44.786848

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: agm004950776).

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 agm004950776
data_agm004950776
_cell_length_a     5.65825
_cell_length_b     5.65870
_cell_length_c     5.96561
_cell_angle_alpha  61.71793
_cell_angle_beta   61.71569
_cell_angle_gamma  60.00239
_cell_volume       138.46581
_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
  Zn1 Zn 0.30643 0.30657 0.08028 1.00000
  In1 In 0.81066 0.81053 0.56829 1.00000
  Pb1 Pb 0.52631 0.52621 0.42116 1.00000
  Pb2 Pb 0.02497 0.02495 0.92512 1.00000
  O1 O 0.60895 0.20097 0.25119 1.00000
  O2 O 0.20097 0.93876 0.25129 1.00000
  O3 O 0.93894 0.60877 0.25136 1.00000
  O4 O 0.42767 0.70385 0.75530 1.00000
  O5 O 0.70361 0.11331 0.75551 1.00000
  O6 O 0.11309 0.42769 0.75571 1.00000
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