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CsSn3

Alexandria ALEX

Alex-ID: agm002243276 · Space group: P6_3/mmc (#194)

Basic Information

Formula
CsSn3
Alex-ID
agm002243276
Elements
2
Sites
8
Space group
P6_3/mmc (#194)
Crystal system
hexagonal
Volume
320.44
ų
Cell a
5.5133
Å
Cell b
8.2029
Å
Cell c
8.1879
Å
α angle
120.08
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CsSn3
Cs
2.00 · 25.0%
Sn
6.00 · 75.0%

Energy & Stability

Energy above hull
0.0551
eV/atom
Formation energy
-0.1664
eV/atom
Corrected total energy
-27.0612
eV
Raw total energy
-27.0612
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
3.3794
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3_3_spg194

Decomposition

Cs4Sn23 CsSn

Computed at

2018-07-05 19:13:49

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: agm002243276).

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 agm002243276
data_agm002243276
_cell_length_a     5.51330
_cell_length_b     8.20292
_cell_length_c     8.18786
_cell_angle_alpha  120.07623
_cell_angle_beta   90.00000
_cell_angle_gamma  89.99996
_cell_volume       320.44016
_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 0.25000 0.66619 0.33224 1.00000
  Cs2 Cs 0.75000 0.33381 0.66776 1.00000
  Sn1 Sn 0.75000 0.87637 0.12429 1.00000
  Sn2 Sn 0.75000 0.24798 0.12434 1.00000
  Sn3 Sn 0.75000 0.87560 0.75128 1.00000
  Sn4 Sn 0.25000 0.12363 0.87571 1.00000
  Sn5 Sn 0.25000 0.75202 0.87566 1.00000
  Sn6 Sn 0.25000 0.12440 0.24872 1.00000
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