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KGa2Pb9

Alexandria ALEX

Alex-ID: agm101535199 · Space group: P6/mmm (#191)

Alexandria Database API

Basic Information

Formula
KGa2Pb9
Alex-ID
agm101535199
Elements
3
Sites
12
Space group
P6/mmm (#191)
Crystal system
hexagonal
Volume
396.57
ų
Cell a
10.3691
Å
Cell b
10.3691
Å
Cell c
4.2591
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KGa2Pb9
K
1.00 · 8.3%
Ga
2.00 · 16.7%
Pb
9.00 · 75.0%

Energy & Stability

Energy above hull
0.1186
eV/atom
Formation energy
0.0593
eV/atom
Corrected total energy
-39.8237
eV
Raw total energy
-39.8236
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
10.2150
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C9_107_spg65

Decomposition

KPb2 K3Ga13 Pb

Computed at

2025-05-19 20:40:36

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: agm101535199).

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 agm101535199
data_agm101535199
_cell_length_a     10.36909
_cell_length_b     10.36909
_cell_length_c     4.25905
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       396.57469
_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 0.00000 0.00000 1.00000
  Ga1 Ga 0.33333 0.66667 0.00000 1.00000
  Ga2 Ga 0.66667 0.33333 0.00000 1.00000
  Pb1 Pb 0.20247 0.79753 0.50000 1.00000
  Pb2 Pb 0.00000 0.50000 0.00000 1.00000
  Pb3 Pb 0.50000 0.50000 0.00000 1.00000
  Pb4 Pb 0.20247 0.40495 0.50000 1.00000
  Pb5 Pb 0.79753 0.20247 0.50000 1.00000
  Pb6 Pb 0.40495 0.20247 0.50000 1.00000
  Pb7 Pb 0.79753 0.59505 0.50000 1.00000
  Pb8 Pb 0.50000 0.00000 0.00000 1.00000
  Pb9 Pb 0.59505 0.79753 0.50000 1.00000
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