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HEAS Data Platform · Materials Science Database

HfSiPbO5

Alexandria ALEX

Alex-ID: agm005064041 · Space group: C2/c (#15)

Basic Information

Formula
HfSiPbO5
Alex-ID
agm005064041
Elements
4
Sites
16
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
223.80
ų
Cell a
5.8093
Å
Cell b
5.8093
Å
Cell c
7.5891
Å
α angle
104.69
°
β angle
104.69
°
γ angle
105.68
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
HfSiPbO5
Hf
2.00 · 12.5%
Si
2.00 · 12.5%
Pb
2.00 · 12.5%
O
10.00 · 62.5%

Energy & Stability

Energy above hull
0.0177
eV/atom
Formation energy
-3.1180
eV/atom
Corrected total energy
-137.6391
eV
Raw total energy
-130.6162
eV

Electronic Structure

Indirect band gap
3.5225
eV
Direct band gap
3.7580
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD5_28_spg15

Decomposition

SiPbO3 HfO2

Computed at

2022-07-13 04:26:13.579792

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: agm005064041).

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 agm005064041
data_agm005064041
_cell_length_a     5.80933
_cell_length_b     5.80933
_cell_length_c     7.58907
_cell_angle_alpha  104.69009
_cell_angle_beta   104.69009
_cell_angle_gamma  105.68111
_cell_volume       223.80244
_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 0.00000 0.00000 0.50000 1.00000
  Hf2 Hf 0.00000 0.00000 0.00000 1.00000
  Si1 Si 0.68261 0.31739 0.25000 1.00000
  Si2 Si 0.31739 0.68261 0.75000 1.00000
  Pb1 Pb 0.32551 0.67449 0.25000 1.00000
  Pb2 Pb 0.67449 0.32551 0.75000 1.00000
  O1 O 0.07316 0.92684 0.25000 1.00000
  O2 O 0.92684 0.07316 0.75000 1.00000
  O3 O 0.87678 0.30095 0.12150 1.00000
  O4 O 0.12322 0.69905 0.87850 1.00000
  O5 O 0.69905 0.12322 0.37850 1.00000
  O6 O 0.30095 0.87678 0.62150 1.00000
  O7 O 0.76430 0.61182 0.39776 1.00000
  O8 O 0.23570 0.38818 0.60224 1.00000
  O9 O 0.38818 0.23570 0.10224 1.00000
  O10 O 0.61182 0.76430 0.89776 1.00000
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