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Y2PbO6

Alexandria ALEX

Alex-ID: agm097515045 · Space group: P1 (#1)

Basic Information

Formula
Y2PbO6
Alex-ID
agm097515045
Elements
3
Sites
9
Space group
P1 (#1)
Crystal system
triclinic
Volume
136.65
ų
Cell a
4.1465
Å
Cell b
3.9704
Å
Cell c
8.3827
Å
α angle
82.50
°
β angle
89.46
°
γ angle
87.05
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y2PbO6
Y
2.00 · 22.2%
Pb
1.00 · 11.1%
O
6.00 · 66.7%

Energy & Stability

Energy above hull
0.1335
eV/atom
Formation energy
-2.5781
eV/atom
Corrected total energy
-69.5868
eV
Raw total energy
-65.3730
eV

Electronic Structure

Indirect band gap
0.3984
eV
Direct band gap
0.8713
eV
DOS at Fermi level
-0.0714
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_1652_spg38

Decomposition

PbO2 YO2

Computed at

2025-04-07 04:50:00

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: agm097515045).

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 agm097515045
data_agm097515045
_cell_length_a     4.14651
_cell_length_b     3.97038
_cell_length_c     8.38274
_cell_angle_alpha  82.50260
_cell_angle_beta   89.45567
_cell_angle_gamma  87.05072
_cell_volume       136.64511
_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
  Y1 Y 0.81476 0.11411 0.98865 1.00000
  Y2 Y 0.34023 0.88386 0.67075 1.00000
  Pb1 Pb 0.33595 0.52364 0.25671 1.00000
  O1 O 0.43074 0.57055 0.93200 1.00000
  O2 O 0.34456 0.44805 0.50596 1.00000
  O3 O 0.84105 0.56844 0.15839 1.00000
  O4 O 0.23381 0.35909 0.83931 1.00000
  O5 O 0.32242 0.04996 0.15674 1.00000
  O6 O 0.83648 0.98230 0.74148 1.00000
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