Navigation

HEAS Data Platform · Materials Science Database

K5Rb5Pb2

Alexandria ALEX

Alex-ID: agm005652120 · Space group: C2/m (#12)

Basic Information

Formula
K5Rb5Pb2
Alex-ID
agm005652120
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
771.10
ų
Cell a
6.5926
Å
Cell b
11.6104
Å
Cell c
11.2371
Å
α angle
74.07
°
β angle
72.94
°
γ angle
73.51
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K5Rb5Pb2
K
5.00 · 41.7%
Rb
5.00 · 41.7%
Pb
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0652
eV/atom
Formation energy
-0.0144
eV/atom
Corrected total energy
-17.9386
eV
Raw total energy
-17.9386
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0007
eV
DOS at Fermi level
11.4058
Total magnetisation
0.5310
μB

Additional Information

Prototype ID

A2B5C5_18_spg12

Decomposition

K Rb KPb

Computed at

2023-06-19 04:00:46.181989

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: agm005652120).

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 agm005652120
data_agm005652120
_cell_length_a     6.59261
_cell_length_b     11.61043
_cell_length_c     11.23710
_cell_angle_alpha  74.06693
_cell_angle_beta   72.94189
_cell_angle_gamma  73.50634
_cell_volume       771.09916
_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 0.96225 0.71065 0.36485 1.00000
  K2 K 0.26271 0.72776 0.74683 1.00000
  K3 K 0.73729 0.27224 0.25317 1.00000
  K4 K 0.03775 0.28935 0.63515 1.00000
  K5 K 0.00000 0.00000 0.00000 1.00000
  Rb1 Rb 0.50000 0.50000 0.50000 1.00000
  Rb2 Rb 0.34582 0.37056 0.93781 1.00000
  Rb3 Rb 0.32065 0.03486 0.32384 1.00000
  Rb4 Rb 0.67935 0.96514 0.67616 1.00000
  Rb5 Rb 0.65418 0.62944 0.06219 1.00000
  Pb1 Pb 0.84648 0.59670 0.71035 1.00000
  Pb2 Pb 0.15352 0.40330 0.28965 1.00000
Get direct link