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Hf(PbO3)2

Alexandria ALEX

Alex-ID: agm097101412 · Space group: P1 (#1)

Basic Information

Formula
Hf(PbO3)2
Alex-ID
agm097101412
Elements
3
Sites
9
Space group
P1 (#1)
Crystal system
triclinic
Volume
136.90
ų
Cell a
4.0767
Å
Cell b
4.0299
Å
Cell c
8.4109
Å
α angle
93.51
°
β angle
83.09
°
γ angle
89.47
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Hf(PbO3)2
Hf
1.00 · 11.1%
Pb
2.00 · 22.2%
O
6.00 · 66.7%

Energy & Stability

Energy above hull
0.1761
eV/atom
Formation energy
-2.0356
eV/atom
Corrected total energy
-65.4401
eV
Raw total energy
-61.2264
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.6222
eV
DOS at Fermi level
0.8473
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_1652_spg38

Decomposition

PbO2 HfO2

Computed at

2025-04-07 03:57:08

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: agm097101412).

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 agm097101412
data_agm097101412
_cell_length_a     4.07670
_cell_length_b     4.02991
_cell_length_c     8.41087
_cell_angle_alpha  93.50506
_cell_angle_beta   83.08593
_cell_angle_gamma  89.47103
_cell_volume       136.89939
_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
  Hf1 Hf 0.49204 0.65096 0.24315 1.00000
  Pb1 Pb 0.01437 0.15193 0.95541 1.00000
  Pb2 Pb 0.90293 0.68464 0.58399 1.00000
  O1 O 0.56133 0.54983 0.97279 1.00000
  O2 O 0.43318 0.68023 0.49344 1.00000
  O3 O 0.98391 0.64965 0.29236 1.00000
  O4 O 0.97927 0.20014 0.67180 1.00000
  O5 O 0.52424 0.13685 0.18504 1.00000
  O6 O 0.60873 0.79577 0.85201 1.00000
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