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Cs2Al2Sn

Alexandria ALEX

Alex-ID: agm002908573 · Space group: I4/mmm (#139)

Basic Information

Formula
Cs2Al2Sn
Alex-ID
agm002908573
Elements
3
Sites
5
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
190.25
ų
Cell a
3.8096
Å
Cell b
3.8096
Å
Cell c
13.3825
Å
α angle
81.82
°
β angle
81.82
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs2Al2Sn
Cs
2.00 · 40.0%
Sn
1.00 · 20.0%
Al
2.00 · 40.0%

Energy & Stability

Energy above hull
0.3823
eV/atom
Formation energy
0.2517
eV/atom
Corrected total energy
-11.9482
eV
Raw total energy
-11.9482
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0032
eV
DOS at Fermi level
4.1746
Total magnetisation
0.3226
μB

Additional Information

Prototype ID

AB2C2_168_spg139

Decomposition

Cs Al CsSn

Computed at

2016-12-11 12:18:30

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: agm002908573).

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 agm002908573
data_agm002908573
_cell_length_a     3.80962
_cell_length_b     3.80962
_cell_length_c     13.38248
_cell_angle_alpha  81.81694
_cell_angle_beta   81.81694
_cell_angle_gamma  90.00000
_cell_volume       190.24758
_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 0.38849 0.38849 0.22302 1.00000
  Cs2 Cs 0.61151 0.61151 0.77698 1.00000
  Sn1 Sn 0.00000 0.00000 0.00000 1.00000
  Al1 Al 0.75000 0.25000 0.50000 1.00000
  Al2 Al 0.25000 0.75000 0.50000 1.00000
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