Navigation

HEAS Data Platform · Materials Science Database

Cs3Sn3Au4

Alexandria ALEX

Alex-ID: agm009017641 · Space group: Amm2 (#38)

Alexandria Database API

Basic Information

Formula
Cs3Sn3Au4
Alex-ID
agm009017641
Elements
3
Sites
10
Space group
Amm2 (#38)
Crystal system
orthorhombic
Volume
338.30
ų
Cell a
9.2624
Å
Cell b
9.2624
Å
Cell c
4.1440
Å
α angle
90.00
°
β angle
90.00
°
γ angle
72.09
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs3Sn3Au4
Cs
3.00 · 30.0%
Sn
3.00 · 30.0%
Au
4.00 · 40.0%

Energy & Stability

Energy above hull
0.2160
eV/atom
Formation energy
-0.1402
eV/atom
Corrected total energy
-29.0897
eV
Raw total energy
-29.0897
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.0907
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B3C4_28_spg38

Decomposition

Cs3Sn4Au Cs(SnAu)2 Cs4Sn2Au7

Computed at

2024-03-08 02:26:22.590114

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: agm009017641).

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 agm009017641
data_agm009017641
_cell_length_a     9.26241
_cell_length_b     9.26241
_cell_length_c     4.14401
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  72.09458
_cell_volume       338.30459
_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 0.05798 0.43753 0.00000 1.00000
  Cs2 Cs 0.43753 0.05798 0.00000 1.00000
  Cs3 Cs 0.82073 0.82073 0.50000 1.00000
  Sn1 Sn 0.06660 0.06660 0.50000 1.00000
  Sn2 Sn 0.36297 0.68347 0.50000 1.00000
  Sn3 Sn 0.68347 0.36297 0.50000 1.00000
  Au1 Au 0.44018 0.44018 0.00000 1.00000
  Au2 Au 0.63188 0.63188 0.00000 1.00000
  Au3 Au 0.84093 0.15773 0.00000 1.00000
  Au4 Au 0.15773 0.84093 0.00000 1.00000
Get direct link