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KSb2Pb3

Alexandria ALEX

Alex-ID: agm005809078 · Space group: Immm (#71)

Basic Information

Formula
KSb2Pb3
Alex-ID
agm005809078
Elements
3
Sites
12
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
425.06
ų
Cell a
4.5634
Å
Cell b
10.1716
Å
Cell c
10.1714
Å
α angle
69.36
°
β angle
77.04
°
γ angle
77.04
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KSb2Pb3
K
2.00 · 16.7%
Sb
4.00 · 33.3%
Pb
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0464
eV/atom
Formation energy
-0.1131
eV/atom
Corrected total energy
-42.3006
eV
Raw total energy
-42.3006
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0112
eV
DOS at Fermi level
4.1107
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_1054_spg12

Decomposition

KSbPb Pb Sb

Computed at

2023-08-19 01:22:48.761066

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: agm005809078).

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 agm005809078
data_agm005809078
_cell_length_a     4.56338
_cell_length_b     10.17158
_cell_length_c     10.17140
_cell_angle_alpha  69.35969
_cell_angle_beta   77.03688
_cell_angle_gamma  77.03709
_cell_volume       425.06270
_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 0.87078 0.12919 0.12924 1.00000
  K2 K 0.12922 0.87081 0.87076 1.00000
  Sb1 Sb 0.49996 0.17477 0.82532 1.00000
  Sb2 Sb 0.50004 0.82523 0.17468 1.00000
  Sb3 Sb 0.81833 0.68173 0.68160 1.00000
  Sb4 Sb 0.18167 0.31827 0.31840 1.00000
  Pb1 Pb 0.32107 0.47767 0.88019 1.00000
  Pb2 Pb 0.99997 0.35294 0.64712 1.00000
  Pb3 Pb 0.67890 0.11976 0.52244 1.00000
  Pb4 Pb 0.32110 0.88024 0.47756 1.00000
  Pb5 Pb 0.00003 0.64706 0.35288 1.00000
  Pb6 Pb 0.67893 0.52233 0.11981 1.00000
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