Navigation

HEAS Data Platform · Materials Science Database

K(PbSe2)2

Alexandria ALEX

Alex-ID: agm096329892 · Space group: Cm (#8)

Basic Information

Formula
K(PbSe2)2
Alex-ID
agm096329892
Elements
3
Sites
7
Space group
Cm (#8)
Crystal system
monoclinic
Volume
228.27
ų
Cell a
4.5574
Å
Cell b
6.2453
Å
Cell c
8.6301
Å
α angle
111.18
°
β angle
85.61
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K(PbSe2)2
K
1.00 · 14.3%
Pb
2.00 · 28.6%
Se
4.00 · 57.1%

Energy & Stability

Energy above hull
0.0618
eV/atom
Formation energy
-0.5525
eV/atom
Corrected total energy
-26.3488
eV
Raw total energy
-26.3488
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.5790
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4_44_spg2

Decomposition

K2Se3 K2Se5 PbSe

Computed at

2025-04-10 21:28:29

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: agm096329892).

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 agm096329892
data_agm096329892
_cell_length_a     4.55739
_cell_length_b     6.24530
_cell_length_c     8.63009
_cell_angle_alpha  111.18067
_cell_angle_beta   85.60783
_cell_angle_gamma  90.00346
_cell_volume       228.26524
_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 0.51591 0.35442 0.20806 1.00000
  Pb1 Pb 0.23079 0.65861 0.81703 1.00000
  Pb2 Pb 0.75232 0.05572 0.61129 1.00000
  Se1 Se 0.24672 0.89103 0.28141 1.00000
  Se2 Se 0.21066 0.17047 0.84218 1.00000
  Se3 Se 0.76911 0.82622 0.15230 1.00000
  Se4 Se 0.77449 0.54352 0.58772 1.00000
Get direct link