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K(GaPb2)4

Alexandria ALEX

Alex-ID: agm097534879 · Space group: P1 (#1)

Basic Information

Formula
K(GaPb2)4
Alex-ID
agm097534879
Elements
3
Sites
13
Space group
P1 (#1)
Crystal system
triclinic
Volume
379.78
ų
Cell a
6.2439
Å
Cell b
9.1667
Å
Cell c
6.8977
Å
α angle
105.67
°
β angle
87.56
°
γ angle
90.50
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K(GaPb2)4
K
1.00 · 7.7%
Ga
4.00 · 30.8%
Pb
8.00 · 61.5%

Energy & Stability

Energy above hull
0.1010
eV/atom
Formation energy
0.0371
eV/atom
Corrected total energy
-42.4037
eV
Raw total energy
-42.4037
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.8538
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C8_1283_spg6

Decomposition

KPb2 K3Ga13 Pb

Computed at

2025-06-22 00:27:32

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: agm097534879).

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 agm097534879
data_agm097534879
_cell_length_a     6.24387
_cell_length_b     9.16672
_cell_length_c     6.89769
_cell_angle_alpha  105.66938
_cell_angle_beta   87.56051
_cell_angle_gamma  90.50038
_cell_volume       379.77700
_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 0.53355 0.98725 0.70724 1.00000
  Ga1 Ga 0.03122 0.98352 0.89287 1.00000
  Ga2 Ga 0.13491 0.57711 0.06434 1.00000
  Ga3 Ga 0.86157 0.37925 0.55059 1.00000
  Ga4 Ga 0.05568 0.11590 0.58694 1.00000
  Pb1 Pb 0.26271 0.89731 0.20791 1.00000
  Pb2 Pb 0.27423 0.29257 0.18605 1.00000
  Pb3 Pb 0.36842 0.38998 0.68703 1.00000
  Pb4 Pb 0.11005 0.67953 0.56126 1.00000
  Pb5 Pb 0.73995 0.06433 0.25230 1.00000
  Pb6 Pb 0.61937 0.60701 0.37510 1.00000
  Pb7 Pb 0.72244 0.69923 0.93600 1.00000
  Pb8 Pb 0.78590 0.32701 0.99236 1.00000
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