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Cs4SnAu2

Alexandria ALEX

Alex-ID: agm095966475 · Space group: Pm (#6)

Basic Information

Formula
Cs4SnAu2
Alex-ID
agm095966475
Elements
3
Sites
7
Space group
Pm (#6)
Crystal system
monoclinic
Volume
355.16
ų
Cell a
5.2523
Å
Cell b
6.5166
Å
Cell c
10.3773
Å
α angle
89.95
°
β angle
89.34
°
γ angle
89.91
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs4SnAu2
Cs
4.00 · 57.1%
Sn
1.00 · 14.3%
Au
2.00 · 28.6%

Energy & Stability

Energy above hull
0.0782
eV/atom
Formation energy
-0.2161
eV/atom
Corrected total energy
-15.4963
eV
Raw total energy
-15.4963
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0236
eV
DOS at Fermi level
2.9263
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4_17_spg123

Decomposition

Cs5Au4 Cs2Au CsSn

Computed at

2025-04-11 13:03:05

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: agm095966475).

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 agm095966475
data_agm095966475
_cell_length_a     5.25233
_cell_length_b     6.51659
_cell_length_c     10.37733
_cell_angle_alpha  89.95037
_cell_angle_beta   89.33874
_cell_angle_gamma  89.90893
_cell_volume       355.16378
_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 0.85146 0.50050 0.15932 1.00000
  Cs2 Cs 0.70944 0.99957 0.67429 1.00000
  Cs3 Cs 0.17089 0.99979 0.33851 1.00000
  Cs4 Cs 0.27994 0.49983 0.81405 1.00000
  Sn1 Sn 0.55596 0.00156 0.03350 1.00000
  Au1 Au 0.05965 0.99921 0.96213 1.00000
  Au2 Au 0.87266 0.49954 0.51820 1.00000
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