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Hf2Zr(PbO3)3

Alexandria ALEX

Alex-ID: agm044349137 · Space group: Cm (#8)

Basic Information

Formula
Hf2Zr(PbO3)3
Alex-ID
agm044349137
Elements
4
Sites
15
Space group
Cm (#8)
Crystal system
monoclinic
Volume
222.69
ų
Cell a
9.3546
Å
Cell b
9.3546
Å
Cell c
4.2026
Å
α angle
89.70
°
β angle
90.30
°
γ angle
37.27
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Hf2Zr(PbO3)3
Hf
2.00 · 13.3%
Zr
1.00 · 6.7%
Pb
3.00 · 20.0%
O
9.00 · 60.0%

Energy & Stability

Energy above hull
0.0185
eV/atom
Formation energy
-2.9464
eV/atom
Corrected total energy
-128.3997
eV
Raw total energy
-122.0791
eV

Electronic Structure

Indirect band gap
3.0563
eV
Direct band gap
3.0563
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D9_17_spg1

Decomposition

ZrO2 HfO2 PbO

Computed at

2024-10-28 15:47:29

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: agm044349137).

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 agm044349137
data_agm044349137
_cell_length_a     9.35460
_cell_length_b     9.35460
_cell_length_c     4.20257
_cell_angle_alpha  89.70181
_cell_angle_beta   90.29819
_cell_angle_gamma  37.27354
_cell_volume       222.69375
_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 0.68782 0.64607 0.97827 1.00000
  Hf2 Hf 0.35393 0.31218 0.97827 1.00000
  Zr1 Zr 0.02443 0.97557 0.97744 1.00000
  Pb1 Pb 0.90413 0.75771 0.42777 1.00000
  Pb2 Pb 0.57446 0.42554 0.42254 1.00000
  Pb3 Pb 0.24229 0.09587 0.42777 1.00000
  O1 O 0.16004 0.66371 0.01692 1.00000
  O2 O 0.82261 0.33829 0.01647 1.00000
  O3 O 0.49197 0.00109 0.01484 1.00000
  O4 O 0.99891 0.50803 0.01484 1.00000
  O5 O 0.66171 0.17739 0.01647 1.00000
  O6 O 0.33629 0.83996 0.01692 1.00000
  O7 O 0.31648 0.34533 0.49428 1.00000
  O8 O 0.98062 0.01938 0.49257 1.00000
  O9 O 0.65467 0.68352 0.49428 1.00000
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