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Ba2CuSn2Au3S8

Alexandria ALEX

Alex-ID: agm010740969 · Space group: P1 (#1)

Basic Information

Formula
Ba2CuSn2Au3S8
Alex-ID
agm010740969
Elements
5
Sites
16
Space group
P1 (#1)
Crystal system
triclinic
Volume
431.24
ų
Cell a
6.5909
Å
Cell b
6.6265
Å
Cell c
10.6111
Å
α angle
79.72
°
β angle
78.82
°
γ angle
73.07
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba2CuSn2Au3S8
Ba
2.00 · 12.5%
Cu
1.00 · 6.3%
Sn
2.00 · 12.5%
Au
3.00 · 18.8%
S
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0066
eV/atom
Formation energy
-1.0792
eV/atom
Corrected total energy
-76.1300
eV
Raw total energy
-70.8223
eV

Electronic Structure

Indirect band gap
0.9189
eV
Direct band gap
1.2763
eV
DOS at Fermi level
-0.0097
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D3E8_10_spg1

Decomposition

BaSn(AuS2)2 CuAu6 Ba2SnS4 Cu3SnS4

Computed at

2025-01-25 08:42:12

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: agm010740969).

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 agm010740969
data_agm010740969
_cell_length_a     6.59085
_cell_length_b     6.62650
_cell_length_c     10.61111
_cell_angle_alpha  79.71882
_cell_angle_beta   78.82060
_cell_angle_gamma  73.06648
_cell_volume       431.23560
_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
  Ba1 Ba 0.00576 0.99373 0.00103 1.00000
  Ba2 Ba 0.49534 0.50522 0.50031 1.00000
  Cu1 Cu 0.07716 0.08942 0.58178 1.00000
  Sn1 Sn 0.24981 0.24649 0.25160 1.00000
  Sn2 Sn 0.75171 0.75482 0.74900 1.00000
  Au1 Au 0.42320 0.40570 0.90528 1.00000
  Au2 Au 0.90040 0.91808 0.41778 1.00000
  Au3 Au 0.59360 0.58416 0.09125 1.00000
  S1 S 0.62046 0.26612 0.23294 1.00000
  S2 S 0.11347 0.79918 0.72123 1.00000
  S3 S 0.10379 0.43306 0.05286 1.00000
  S4 S 0.57696 0.95108 0.56250 1.00000
  S5 S 0.74399 0.38336 0.75935 1.00000
  S6 S 0.22323 0.87931 0.27255 1.00000
  S7 S 0.56242 0.90208 0.94915 1.00000
  S8 S 0.05871 0.38818 0.45138 1.00000
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