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KPaPbSe4

Alexandria ALEX

Alex-ID: agm092331209 · Space group: P2/m (#10)

Basic Information

Formula
KPaPbSe4
Alex-ID
agm092331209
Elements
4
Sites
7
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
256.93
ų
Cell a
8.3510
Å
Cell b
4.2952
Å
Cell c
7.5306
Å
α angle
90.00
°
β angle
107.97
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KPaPbSe4
K
1.00 · 14.3%
Pa
1.00 · 14.3%
Pb
1.00 · 14.3%
Se
4.00 · 57.1%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-1.1744
eV/atom
Corrected total energy
-36.4926
eV
Raw total energy
-36.4926
eV

Electronic Structure

Indirect band gap
1.2811
eV
Direct band gap
1.3792
eV
DOS at Fermi level
-0.0005
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD4_106_spg10

Decomposition

KPaPbSe4

Computed at

2025-04-18 03:03:39

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: agm092331209).

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 agm092331209
data_agm092331209
_cell_length_a     8.35096
_cell_length_b     4.29516
_cell_length_c     7.53058
_cell_angle_alpha  90.00000
_cell_angle_beta   107.97208
_cell_angle_gamma  90.00000
_cell_volume       256.93254
_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 0.00000 0.50000 0.00000 1.00000
  Pa1 Pa 0.50000 0.00000 0.00000 1.00000
  Pb1 Pb 0.50000 0.50000 0.50000 1.00000
  Se1 Se 0.69974 0.00000 0.77121 1.00000
  Se2 Se 0.30026 0.00000 0.22879 1.00000
  Se3 Se 0.68966 0.50000 0.20828 1.00000
  Se4 Se 0.31034 0.50000 0.79172 1.00000
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