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K3Li2Pb9

Alexandria ALEX

Alex-ID: agm005620596 · Space group: Immm (#71)

Basic Information

Formula
K3Li2Pb9
Alex-ID
agm005620596
Elements
3
Sites
14
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
448.94
ų
Cell a
5.0372
Å
Cell b
9.8159
Å
Cell c
9.8159
Å
α angle
78.68
°
β angle
75.13
°
γ angle
75.13
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K3Li2Pb9
K
3.00 · 21.4%
Li
2.00 · 14.3%
Pb
9.00 · 64.3%

Energy & Stability

Energy above hull
0.0436
eV/atom
Formation energy
-0.1566
eV/atom
Corrected total energy
-42.7018
eV
Raw total energy
-42.7018
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.2210
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C9_134_spg71

Decomposition

LiPb KPb2 Pb

Computed at

2023-06-14 06:59:00.645071

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: agm005620596).

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 agm005620596
data_agm005620596
_cell_length_a     5.03717
_cell_length_b     9.81588
_cell_length_c     9.81588
_cell_angle_alpha  78.67942
_cell_angle_beta   75.13261
_cell_angle_gamma  75.13261
_cell_volume       448.94413
_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
  K2 K 0.71858 0.28142 0.28142 1.00000
  K3 K 0.28142 0.71858 0.71858 1.00000
  Li1 Li 0.50000 0.35196 0.64804 1.00000
  Li2 Li 0.50000 0.64804 0.35196 1.00000
  Pb1 Pb 0.00000 0.50000 0.50000 1.00000
  Pb2 Pb 0.62390 0.02267 0.72953 1.00000
  Pb3 Pb 0.37610 0.97733 0.27047 1.00000
  Pb4 Pb 0.62390 0.72953 0.02267 1.00000
  Pb5 Pb 0.37610 0.27047 0.97733 1.00000
  Pb6 Pb 0.85219 0.85190 0.44373 1.00000
  Pb7 Pb 0.14781 0.14810 0.55627 1.00000
  Pb8 Pb 0.85219 0.44373 0.85190 1.00000
  Pb9 Pb 0.14781 0.55627 0.14810 1.00000
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