Navigation

HEAS Data Platform · Materials Science Database

HfPb(SO4)2

Alexandria ALEX

Alex-ID: agm004884792 · Space group: C2/m (#12)

Basic Information

Formula
HfPb(SO4)2
Alex-ID
agm004884792
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
198.73
ų
Cell a
5.6588
Å
Cell b
5.6588
Å
Cell c
7.1766
Å
α angle
96.21
°
β angle
96.21
°
γ angle
60.65
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
HfPb(SO4)2
Hf
1.00 · 8.3%
Pb
1.00 · 8.3%
S
2.00 · 16.7%
O
8.00 · 66.7%

Energy & Stability

Energy above hull
0.3813
eV/atom
Formation energy
-2.1129
eV/atom
Corrected total energy
-86.9374
eV
Raw total energy
-79.9922
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0548
eV
DOS at Fermi level
1.7424
Total magnetisation
0.6376
μB

Additional Information

Prototype ID

ABC2D8_930_spg12

Decomposition

HfSO5 PbSO4 S8O HfO2

Computed at

2023-03-26 14:13:56.261658

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: agm004884792).

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 agm004884792
data_agm004884792
_cell_length_a     5.65877
_cell_length_b     5.65877
_cell_length_c     7.17664
_cell_angle_alpha  96.21415
_cell_angle_beta   96.21415
_cell_angle_gamma  60.65008
_cell_volume       198.72912
_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 0.00000 1.00000
  Pb1 Pb 0.00000 0.00000 0.50000 1.00000
  S1 S 0.68239 0.68239 0.20106 1.00000
  S2 S 0.31761 0.31761 0.79894 1.00000
  O1 O 0.61628 0.19508 0.84445 1.00000
  O2 O 0.79648 0.79648 0.08044 1.00000
  O3 O 0.73526 0.73526 0.40022 1.00000
  O4 O 0.26474 0.26474 0.59978 1.00000
  O5 O 0.20352 0.20352 0.91956 1.00000
  O6 O 0.19508 0.61628 0.84445 1.00000
  O7 O 0.80492 0.38372 0.15555 1.00000
  O8 O 0.38372 0.80492 0.15555 1.00000
Get direct link