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CuAg4Sn3S8

Alexandria ALEX

Alex-ID: agm004719635 · Space group: C2/m (#12)

Basic Information

Formula
CuAg4Sn3S8
Alex-ID
agm004719635
Elements
4
Sites
16
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
320.20
ų
Cell a
7.5208
Å
Cell b
7.7707
Å
Cell c
7.6552
Å
α angle
119.76
°
β angle
119.42
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CuAg4Sn3S8
Cu
1.00 · 6.3%
Ag
4.00 · 25.0%
Sn
3.00 · 18.8%
S
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0659
eV/atom
Formation energy
-0.5288
eV/atom
Corrected total energy
-69.0533
eV
Raw total energy
-63.7456
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.9602
Total magnetisation
-0.0030
μB

Additional Information

Prototype ID

AB3C4D8_65_spg12

Decomposition

Ag2SnS3 SnS2 Cu3SnS4 Ag

Computed at

2023-02-05 13:33:29.150906

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: agm004719635).

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 agm004719635
data_agm004719635
_cell_length_a     7.52076
_cell_length_b     7.77071
_cell_length_c     7.65524
_cell_angle_alpha  119.76485
_cell_angle_beta   119.42059
_cell_angle_gamma  90.00000
_cell_volume       320.20114
_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
  Cu1 Cu 0.00000 0.50000 0.00000 1.00000
  Ag1 Ag 0.50000 0.00000 0.00000 1.00000
  Ag2 Ag 0.50000 0.00000 0.50000 1.00000
  Ag3 Ag 0.00000 0.00000 0.00000 1.00000
  Ag4 Ag 0.00000 0.00000 0.50000 1.00000
  Sn1 Sn 0.50000 0.50000 0.00000 1.00000
  Sn2 Sn 0.50000 0.50000 0.50000 1.00000
  Sn3 Sn 0.00000 0.50000 0.50000 1.00000
  S1 S 0.22030 0.71774 0.99389 1.00000
  S2 S 0.27258 0.76604 0.54515 1.00000
  S3 S 0.25115 0.25180 0.50230 1.00000
  S4 S 0.77358 0.71774 0.99389 1.00000
  S5 S 0.22642 0.28226 0.00611 1.00000
  S6 S 0.74885 0.74820 0.49770 1.00000
  S7 S 0.72742 0.23396 0.45485 1.00000
  S8 S 0.77970 0.28226 0.00611 1.00000
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