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Cs5LiSn6

Alexandria ALEX

Alex-ID: agm006136105 · Space group: C2/m (#12)

Basic Information

Formula
Cs5LiSn6
Alex-ID
agm006136105
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
570.99
ų
Cell a
9.8965
Å
Cell b
7.9316
Å
Cell c
8.5666
Å
α angle
62.42
°
β angle
82.37
°
γ angle
73.33
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs5LiSn6
Cs
5.00 · 41.7%
Sn
6.00 · 50.0%
Li
1.00 · 8.3%

Energy & Stability

Energy above hull
0.1555
eV/atom
Formation energy
-0.1731
eV/atom
Corrected total energy
-32.2905
eV
Raw total energy
-32.2905
eV

Electronic Structure

Indirect band gap
0.0287
eV
Direct band gap
0.0305
eV
DOS at Fermi level
2.0179
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C6_54_spg12

Decomposition

LiSn CsSn

Computed at

2023-09-17 17:11:20.481334

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: agm006136105).

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 agm006136105
data_agm006136105
_cell_length_a     9.89649
_cell_length_b     7.93155
_cell_length_c     8.56657
_cell_angle_alpha  62.42335
_cell_angle_beta   82.36943
_cell_angle_gamma  73.33158
_cell_volume       570.99141
_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 0.50000 0.23154 0.53692 1.00000
  Cs2 Cs 1.00000 0.65430 0.69141 1.00000
  Cs3 Cs 0.00000 0.34570 0.30859 1.00000
  Cs4 Cs 0.50000 0.50000 0.00000 1.00000
  Cs5 Cs 0.50000 0.76846 0.46308 1.00000
  Sn1 Sn 0.67503 0.90609 0.00000 1.00000
  Sn2 Sn 0.78772 0.03870 0.20874 1.00000
  Sn3 Sn 0.21228 0.75256 0.20874 1.00000
  Sn4 Sn 0.21228 0.96130 0.79126 1.00000
  Sn5 Sn 0.78772 0.24744 0.79126 1.00000
  Sn6 Sn 0.32497 0.09391 1.00000 1.00000
  Li1 Li 0.00000 0.00000 0.00000 1.00000
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