Navigation

HEAS Data Platform · Materials Science Database

K3Na3Pb8

Alexandria ALEX

Alex-ID: agm003376746 · Space group: Immm (#71)

Basic Information

Formula
K3Na3Pb8
Alex-ID
agm003376746
Elements
3
Sites
14
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
494.60
ų
Cell a
5.1970
Å
Cell b
10.4132
Å
Cell c
10.4132
Å
α angle
66.89
°
β angle
75.55
°
γ angle
75.55
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K3Na3Pb8
K
3.00 · 21.4%
Na
3.00 · 21.4%
Pb
8.00 · 57.1%

Energy & Stability

Energy above hull
0.0686
eV/atom
Formation energy
-0.1256
eV/atom
Corrected total energy
-38.6881
eV
Raw total energy
-38.6881
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0340
eV
DOS at Fermi level
5.4769
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B3C8_19_spg12

Decomposition

KPb2 NaPb KPb

Computed at

2022-02-09 00:18:26.356009

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: agm003376746).

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 agm003376746
data_agm003376746
_cell_length_a     5.19701
_cell_length_b     10.41317
_cell_length_c     10.41317
_cell_angle_alpha  66.89220
_cell_angle_beta   75.54971
_cell_angle_gamma  75.54971
_cell_volume       494.59810
_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 0.50000 0.50000 0.50000 1.00000
  K2 K 0.80077 0.19923 0.19923 1.00000
  K3 K 0.19923 0.80077 0.80077 1.00000
  Na1 Na 0.50000 0.00000 0.00000 1.00000
  Na2 Na 0.00000 0.76717 0.23283 1.00000
  Na3 Na 0.00000 0.23283 0.76717 1.00000
  Pb1 Pb 0.62337 0.09415 0.65912 1.00000
  Pb2 Pb 0.37663 0.90585 0.34088 1.00000
  Pb3 Pb 0.62337 0.65912 0.09415 1.00000
  Pb4 Pb 0.37663 0.34088 0.90585 1.00000
  Pb5 Pb 0.81546 0.82926 0.53981 1.00000
  Pb6 Pb 0.18454 0.17074 0.46019 1.00000
  Pb7 Pb 0.81546 0.53981 0.82926 1.00000
  Pb8 Pb 0.18454 0.46019 0.17074 1.00000
Get direct link