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Cs2Sn2Au3

Alexandria ALEX

Alex-ID: agm003307802 · Space group: C2/m (#12)

Basic Information

Formula
Cs2Sn2Au3
Alex-ID
agm003307802
Elements
3
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
229.57
ų
Cell a
4.9237
Å
Cell b
7.3946
Å
Cell c
6.8966
Å
α angle
101.04
°
β angle
110.91
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs2Sn2Au3
Cs
2.00 · 28.6%
Sn
2.00 · 28.6%
Au
3.00 · 42.9%

Energy & Stability

Energy above hull
0.0284
eV/atom
Formation energy
-0.3237
eV/atom
Corrected total energy
-21.8163
eV
Raw total energy
-21.8163
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.7254
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C3_207_spg12

Decomposition

Cs3Sn4Au Cs(SnAu)2 Cs4Sn2Au7

Computed at

2022-02-03 23:21:20.359920

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: agm003307802).

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 agm003307802
data_agm003307802
_cell_length_a     4.92366
_cell_length_b     7.39458
_cell_length_c     6.89662
_cell_angle_alpha  101.03786
_cell_angle_beta   110.91372
_cell_angle_gamma  90.00000
_cell_volume       229.57327
_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 0.35662 0.14816 0.71324 1.00000
  Cs2 Cs 0.64338 0.85184 0.28676 1.00000
  Sn1 Sn 0.08537 0.37658 0.17073 1.00000
  Sn2 Sn 0.91463 0.62342 0.82927 1.00000
  Au1 Au 0.00000 0.00000 0.00000 1.00000
  Au2 Au 0.30858 0.57256 0.61716 1.00000
  Au3 Au 0.69142 0.42744 0.38284 1.00000
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