Navigation

HEAS Data Platform · Materials Science Database

KPbN

Alexandria ALEX

Alex-ID: agm005233299 · Space group: Cm (#8)

Basic Information

Formula
KPbN
Alex-ID
agm005233299
Elements
3
Sites
3
Space group
Cm (#8)
Crystal system
monoclinic
Volume
88.35
ų
Cell a
5.1548
Å
Cell b
7.4211
Å
Cell c
3.4726
Å
α angle
90.00
°
β angle
78.54
°
γ angle
43.96
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KPbN
Pb
1.00 · 33.3%
K
1.00 · 33.3%
N
1.00 · 33.3%

Energy & Stability

Energy above hull
0.5377
eV/atom
Formation energy
0.2213
eV/atom
Corrected total energy
-12.0990
eV
Raw total energy
-12.0990
eV

Electronic Structure

Indirect band gap
1.2563
eV
Direct band gap
1.4857
eV
DOS at Fermi level
-0.0007
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_7318_spg8

Decomposition

KPb2 KPb KN3

Computed at

2022-12-08 01:54:02

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: agm005233299).

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 agm005233299
data_agm005233299
_cell_length_a     5.15475
_cell_length_b     7.42105
_cell_length_c     3.47259
_cell_angle_alpha  90.00000
_cell_angle_beta   78.54059
_cell_angle_gamma  43.95986
_cell_volume       88.35359
_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
  Pb1 Pb 0.86877 0.56562 0.28030 1.00000
  K1 K 0.87599 0.06200 0.96986 1.00000
  N1 N 0.27324 0.36338 0.65884 1.00000
Get direct link