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K2PbCSO7

Alexandria ALEX

Alex-ID: agm010907371 · Space group: P2_1/m (#11)

Alexandria Database API

Basic Information

Formula
K2PbCSO7
Alex-ID
agm010907371
Elements
5
Sites
24
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
446.80
ų
Cell a
5.9381
Å
Cell b
7.5249
Å
Cell c
10.0000
Å
α angle
90.00
°
β angle
89.29
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K2PbCSO7
K
4.00 · 16.7%
Pb
2.00 · 8.3%
C
2.00 · 8.3%
S
2.00 · 8.3%
O
14.00 · 58.3%

Energy & Stability

Energy above hull
0.0231
eV/atom
Formation energy
-2.1173
eV/atom
Corrected total energy
-158.7588
eV
Raw total energy
-147.5999
eV

Electronic Structure

Indirect band gap
3.8336
eV
Direct band gap
3.9260
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0765
μB

Additional Information

Prototype ID

ABCD2E7_8_spg11

Decomposition

K2SO4 PbCO3

Computed at

2024-12-16 14:29:42

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: agm010907371).

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 agm010907371
data_agm010907371
_cell_length_a     5.93815
_cell_length_b     7.52488
_cell_length_c     9.99995
_cell_angle_alpha  90.00000
_cell_angle_beta   89.28798
_cell_angle_gamma  90.00000
_cell_volume       446.80209
_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 0.73869 0.99259 0.70476 1.00000
  K2 K 0.73869 0.50741 0.70476 1.00000
  K3 K 0.26131 0.00741 0.29524 1.00000
  K4 K 0.26131 0.49259 0.29524 1.00000
  Pb1 Pb 0.20768 0.25000 0.89427 1.00000
  Pb2 Pb 0.79232 0.75000 0.10573 1.00000
  C1 C 0.24190 0.25000 0.61239 1.00000
  C2 C 0.75810 0.75000 0.38761 1.00000
  S1 S 0.25782 0.75000 0.90523 1.00000
  S2 S 0.74218 0.25000 0.09477 1.00000
  O1 O 0.74627 0.75000 0.51363 1.00000
  O2 O 0.04682 0.25000 0.67808 1.00000
  O3 O 0.42311 0.25000 0.68805 1.00000
  O4 O 0.13807 0.58893 0.85356 1.00000
  O5 O 0.13807 0.91107 0.85356 1.00000
  O6 O 0.75320 0.25000 0.94408 1.00000
  O7 O 0.49753 0.75000 0.86063 1.00000
  O8 O 0.50247 0.25000 0.13937 1.00000
  O9 O 0.24680 0.75000 0.05592 1.00000
  O10 O 0.86193 0.08893 0.14644 1.00000
  O11 O 0.86193 0.41107 0.14644 1.00000
  O12 O 0.57689 0.75000 0.31195 1.00000
  O13 O 0.95318 0.75000 0.32192 1.00000
  O14 O 0.25373 0.25000 0.48637 1.00000
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