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K2Pb(SO4)2

Alexandria ALEX

Alex-ID: agm005237565 · Space group: R-3m (#166)

Basic Information

Formula
K2Pb(SO4)2
Alex-ID
agm005237565
Elements
4
Sites
13
Space group
R-3m (#166)
Crystal system
trigonal
Volume
300.36
ų
Cell a
10.7648
Å
Cell b
10.7648
Å
Cell c
10.7648
Å
α angle
31.39
°
β angle
31.39
°
γ angle
31.39
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K2Pb(SO4)2
K
2.00 · 15.4%
Pb
1.00 · 7.7%
S
2.00 · 15.4%
O
8.00 · 61.5%

Energy & Stability

Energy above hull
0.1736
eV/atom
Formation energy
-2.0527
eV/atom
Corrected total energy
-80.5185
eV
Raw total energy
-73.5733
eV

Electronic Structure

Indirect band gap
3.0218
eV
Direct band gap
3.1852
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D8_215_spg166

Decomposition

K2Pb(SO4)2

Computed at

2023-05-06 16:10:07.231956

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: agm005237565).

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 agm005237565
data_agm005237565
_cell_length_a     10.76475
_cell_length_b     10.76475
_cell_length_c     10.76475
_cell_angle_alpha  31.38770
_cell_angle_beta   31.38770
_cell_angle_gamma  31.38770
_cell_volume       300.35685
_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
  K1 K 0.72515 0.72515 0.72515 1.00000
  K2 K 0.27485 0.27485 0.27485 1.00000
  Pb1 Pb 0.50000 0.50000 0.50000 1.00000
  S1 S 0.59199 0.59199 0.59199 1.00000
  S2 S 0.40801 0.40801 0.40801 1.00000
  O1 O 0.29556 0.71214 0.71214 1.00000
  O2 O 0.28786 0.28786 0.70444 1.00000
  O3 O 0.71214 0.71214 0.29556 1.00000
  O4 O 0.28786 0.70444 0.28786 1.00000
  O5 O 0.70444 0.28786 0.28786 1.00000
  O6 O 0.36038 0.36038 0.36038 1.00000
  O7 O 0.71214 0.29556 0.71214 1.00000
  O8 O 0.63962 0.63962 0.63962 1.00000
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