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K2PbCSeO7

Alexandria ALEX

Alex-ID: agm010909976 · Space group: P2_1/m (#11)

Alexandria Database API

Basic Information

Formula
K2PbCSeO7
Alex-ID
agm010909976
Elements
5
Sites
24
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
471.86
ų
Cell a
7.7311
Å
Cell b
6.0187
Å
Cell c
10.1417
Å
α angle
90.83
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K2PbCSeO7
K
4.00 · 16.7%
Pb
2.00 · 8.3%
C
2.00 · 8.3%
Se
2.00 · 8.3%
O
14.00 · 58.3%

Energy & Stability

Energy above hull
0.0077
eV/atom
Formation energy
-1.8035
eV/atom
Corrected total energy
-149.9544
eV
Raw total energy
-140.1223
eV

Electronic Structure

Indirect band gap
3.0520
eV
Direct band gap
3.1026
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0891
μB

Additional Information

Prototype ID

ABCD2E7_8_spg11

Decomposition

K2SeO4 PbCO3

Computed at

2024-08-25 00:06:12.559374

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: agm010909976).

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 agm010909976
data_agm010909976
_cell_length_a     7.73112
_cell_length_b     6.01869
_cell_length_c     10.14174
_cell_angle_alpha  90.83185
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       471.85840
_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 0.00291 0.75891 0.19922 1.00000
  K2 K 0.49709 0.75891 0.19922 1.00000
  K3 K 0.99709 0.24109 0.80078 1.00000
  K4 K 0.50291 0.24109 0.80078 1.00000
  Pb1 Pb 0.75000 0.29325 0.38456 1.00000
  Pb2 Pb 0.25000 0.70675 0.61544 1.00000
  C1 C 0.75000 0.25495 0.10699 1.00000
  C2 C 0.25000 0.74505 0.89301 1.00000
  Se1 Se 0.25000 0.23454 0.40238 1.00000
  Se2 Se 0.75000 0.76546 0.59762 1.00000
  O1 O 0.25000 0.75821 0.01732 1.00000
  O2 O 0.75000 0.44875 0.17093 1.00000
  O3 O 0.75000 0.07690 0.18205 1.00000
  O4 O 0.42564 0.36117 0.34086 1.00000
  O5 O 0.07436 0.36117 0.34086 1.00000
  O6 O 0.75000 0.73807 0.43152 1.00000
  O7 O 0.25000 0.96432 0.36246 1.00000
  O8 O 0.75000 0.03568 0.63754 1.00000
  O9 O 0.25000 0.26193 0.56848 1.00000
  O10 O 0.92564 0.63883 0.65914 1.00000
  O11 O 0.57436 0.63883 0.65914 1.00000
  O12 O 0.25000 0.92310 0.81795 1.00000
  O13 O 0.25000 0.55125 0.82907 1.00000
  O14 O 0.75000 0.24179 0.98268 1.00000
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