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KSmPbCl6

Alexandria ALEX

Alex-ID: agm068452802 · Space group: P312 (#149)

Alexandria Database API

Basic Information

Formula
KSmPbCl6
Alex-ID
agm068452802
Elements
4
Sites
9
Space group
P312 (#149)
Crystal system
trigonal
Volume
317.85
ų
Cell a
7.3871
Å
Cell b
7.3871
Å
Cell c
6.7258
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KSmPbCl6
K
1.00 · 11.1%
Sm
1.00 · 11.1%
Pb
1.00 · 11.1%
Cl
6.00 · 66.7%

Energy & Stability

Energy above hull
0.0019
eV/atom
Formation energy
-2.2563
eV/atom
Corrected total energy
-37.3638
eV
Raw total energy
-37.3638
eV

Electronic Structure

Indirect band gap
4.5555
eV
Direct band gap
4.6237
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD6_101_spg1

Decomposition

KSm2Cl7 K2SmCl5 PbCl2

Computed at

2024-12-08 06:25:38

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: agm068452802).

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 agm068452802
data_agm068452802
_cell_length_a     7.38711
_cell_length_b     7.38711
_cell_length_c     6.72579
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       317.85050
_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 0.66667 0.33333 0.00000 1.00000
  Sm1 Sm 0.00000 0.00000 0.50000 1.00000
  Pb1 Pb 0.33333 0.66667 0.50000 1.00000
  Cl1 Cl 0.01928 0.70586 0.27125 1.00000
  Cl2 Cl 0.01928 0.31342 0.72875 1.00000
  Cl3 Cl 0.68658 0.70586 0.72875 1.00000
  Cl4 Cl 0.29414 0.98072 0.72875 1.00000
  Cl5 Cl 0.68658 0.98072 0.27125 1.00000
  Cl6 Cl 0.29414 0.31342 0.27125 1.00000
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