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Cs2K4SnSb2

Alexandria ALEX

Alex-ID: agm004565982 · Space group: Immm (#71)

Basic Information

Formula
Cs2K4SnSb2
Alex-ID
agm004565982
Elements
4
Sites
9
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
418.21
ų
Cell a
5.9031
Å
Cell b
9.5147
Å
Cell c
9.5147
Å
α angle
56.73
°
β angle
71.95
°
γ angle
71.95
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs2K4SnSb2
Cs
2.00 · 22.2%
K
4.00 · 44.4%
Sn
1.00 · 11.1%
Sb
2.00 · 22.2%

Energy & Stability

Energy above hull
0.1820
eV/atom
Formation energy
-0.2212
eV/atom
Corrected total energy
-20.3598
eV
Raw total energy
-20.3598
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0171
eV
DOS at Fermi level
7.9776
Total magnetisation
1.2909
μB

Additional Information

Prototype ID

AB2C2D4_173_spg12

Decomposition

Cs2KSb K8SnSb4 K3Sb CsSn

Computed at

2022-06-19 14:52:48.750010

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: agm004565982).

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 agm004565982
data_agm004565982
_cell_length_a     5.90313
_cell_length_b     9.51471
_cell_length_c     9.51471
_cell_angle_alpha  56.72880
_cell_angle_beta   71.95454
_cell_angle_gamma  71.95454
_cell_volume       418.20814
_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
  Cs1 Cs 0.36413 0.63575 0.63575 1.00000
  Cs2 Cs 0.63587 0.36425 0.36425 1.00000
  K1 K 0.13630 0.66475 0.06341 1.00000
  K2 K 0.86370 0.93659 0.33525 1.00000
  K3 K 0.86370 0.33525 0.93659 1.00000
  K4 K 0.13630 0.06341 0.66475 1.00000
  Sn1 Sn 0.50000 0.00000 0.00000 1.00000
  Sb1 Sb 0.29429 0.20541 0.20541 1.00000
  Sb2 Sb 0.70571 0.79459 0.79459 1.00000
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