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KSc2Pb9

Alexandria ALEX

Alex-ID: agm101136277 · Space group: P6/mmm (#191)

Alexandria Database API

Basic Information

Formula
KSc2Pb9
Alex-ID
agm101136277
Elements
3
Sites
12
Space group
P6/mmm (#191)
Crystal system
hexagonal
Volume
376.49
ų
Cell a
10.1216
Å
Cell b
10.1216
Å
Cell c
4.2435
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KSc2Pb9
K
1.00 · 8.3%
Sc
2.00 · 16.7%
Pb
9.00 · 75.0%

Energy & Stability

Energy above hull
0.0824
eV/atom
Formation energy
-0.1033
eV/atom
Corrected total energy
-48.3796
eV
Raw total energy
-48.3796
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.6828
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C9_102_spg65

Decomposition

ScPb KPb2 Pb

Computed at

2025-05-19 20:56:50

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: agm101136277).

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 agm101136277
data_agm101136277
_cell_length_a     10.12161
_cell_length_b     10.12161
_cell_length_c     4.24346
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       376.48635
_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
  Sc1 Sc 0.33333 0.66667 0.00000 1.00000
  Sc2 Sc 0.66667 0.33333 0.00000 1.00000
  Pb1 Pb 0.19425 0.80575 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 0.19425 0.38850 0.50000 1.00000
  Pb5 Pb 0.80575 0.19425 0.50000 1.00000
  Pb6 Pb 0.38850 0.19425 0.50000 1.00000
  Pb7 Pb 0.80575 0.61150 0.50000 1.00000
  Pb8 Pb 0.50000 0.00000 0.00000 1.00000
  Pb9 Pb 0.61150 0.80575 0.50000 1.00000
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