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K8Rb3Pb2

Alexandria ALEX

Alex-ID: agm005644443 · Space group: P2/m (#10)

Basic Information

Formula
K8Rb3Pb2
Alex-ID
agm005644443
Elements
3
Sites
13
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
819.47
ų
Cell a
6.4625
Å
Cell b
9.5926
Å
Cell c
13.5066
Å
α angle
78.16
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K8Rb3Pb2
K
8.00 · 61.5%
Rb
3.00 · 23.1%
Pb
2.00 · 15.4%

Energy & Stability

Energy above hull
0.0456
eV/atom
Formation energy
-0.0279
eV/atom
Corrected total energy
-19.5001
eV
Raw total energy
-19.5001
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
10.4631
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C8_223_spg10

Decomposition

K Rb KPb

Computed at

2023-06-15 23:04:03.124936

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: agm005644443).

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 agm005644443
data_agm005644443
_cell_length_a     6.46245
_cell_length_b     9.59255
_cell_length_c     13.50656
_cell_angle_alpha  78.15867
_cell_angle_beta   89.99972
_cell_angle_gamma  90.00020
_cell_volume       819.47320
_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 0.34537 0.41255 1.00000
  K2 K 1.00000 0.65463 0.58745 1.00000
  K3 K 0.00000 0.80260 0.28455 1.00000
  K4 K 1.00000 0.19740 0.71545 1.00000
  K5 K 0.50000 0.94063 0.64666 1.00000
  K6 K 0.50000 0.46730 0.78166 1.00000
  K7 K 0.50000 0.53270 0.21834 1.00000
  K8 K 0.50000 0.05937 0.35334 1.00000
  Rb1 Rb 0.50000 0.00000 0.00000 1.00000
  Rb2 Rb 0.00000 0.27683 0.07908 1.00000
  Rb3 Rb 1.00000 0.72317 0.92092 1.00000
  Pb1 Pb 0.50000 0.66364 0.45682 1.00000
  Pb2 Pb 0.50000 0.33636 0.54318 1.00000
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