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Y(PbO3)4

Alexandria ALEX

Alex-ID: agm099622656 · Space group: Pm (#6)

Basic Information

Formula
Y(PbO3)4
Alex-ID
agm099622656
Elements
3
Sites
17
Space group
Pm (#6)
Crystal system
monoclinic
Volume
254.67
ų
Cell a
4.1975
Å
Cell b
7.7073
Å
Cell c
7.8926
Å
α angle
85.86
°
β angle
90.01
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y(PbO3)4
Y
1.00 · 5.9%
Pb
4.00 · 23.5%
O
12.00 · 70.6%

Energy & Stability

Energy above hull
0.1740
eV/atom
Formation energy
-1.3804
eV/atom
Corrected total energy
-104.2611
eV
Raw total energy
-95.8336
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0321
eV
DOS at Fermi level
4.3858
Total magnetisation
3.1325
μB

Additional Information

Prototype ID

AB4C12_443_spg6

Decomposition

YO5 PbO2 YO2

Computed at

2025-04-21 04:18:58

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: agm099622656).

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 agm099622656
data_agm099622656
_cell_length_a     4.19751
_cell_length_b     7.70729
_cell_length_c     7.89262
_cell_angle_alpha  85.86233
_cell_angle_beta   90.00698
_cell_angle_gamma  90.00350
_cell_volume       254.67200
_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 0.44104 0.19802 0.68886 1.00000
  Pb1 Pb 0.94102 0.04032 0.04141 1.00000
  Pb2 Pb 0.94094 0.86397 0.54167 1.00000
  Pb3 Pb 0.94112 0.53182 0.86310 1.00000
  Pb4 Pb 0.94094 0.40452 0.36653 1.00000
  O1 O 0.44098 0.92623 0.58373 1.00000
  O2 O 0.44093 0.34384 0.41903 1.00000
  O3 O 0.44108 0.46998 0.81355 1.00000
  O4 O 0.44221 0.66799 0.24099 1.00000
  O5 O 0.44104 0.07265 0.97266 1.00000
  O6 O 0.94093 0.16216 0.54833 1.00000
  O7 O 0.44142 0.69356 0.08412 1.00000
  O8 O 0.94091 0.58368 0.56378 1.00000
  O9 O 0.94106 0.23417 0.80396 1.00000
  O10 O 0.94077 0.35541 0.10732 1.00000
  O11 O 0.94113 0.81607 0.84149 1.00000
  O12 O 0.94248 0.88562 0.26948 1.00000
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