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Ag2(SbS2)3

Alexandria ALEX

Alex-ID: agm005602447 · Space group: C2/m (#12)

Basic Information

Formula
Ag2(SbS2)3
Alex-ID
agm005602447
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
252.37
ų
Cell a
6.7786
Å
Cell b
6.7568
Å
Cell c
6.8063
Å
α angle
79.81
°
β angle
69.36
°
γ angle
59.89
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ag2(SbS2)3
Ag
2.00 · 18.2%
Sb
3.00 · 27.3%
S
6.00 · 54.5%

Energy & Stability

Energy above hull
0.0412
eV/atom
Formation energy
-0.5136
eV/atom
Corrected total energy
-48.4836
eV
Raw total energy
-44.5028
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.2046
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C6_107_spg12

Decomposition

AgSbS2 AgS9 Sb2S3

Computed at

2023-06-12 23:44:39.311629

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: agm005602447).

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 agm005602447
data_agm005602447
_cell_length_a     6.77865
_cell_length_b     6.75677
_cell_length_c     6.80626
_cell_angle_alpha  79.81464
_cell_angle_beta   69.35814
_cell_angle_gamma  59.89280
_cell_volume       252.36824
_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
  Ag1 Ag 0.16538 0.66924 0.50000 1.00000
  Ag2 Ag 0.83462 0.33076 0.50000 1.00000
  Sb1 Sb 0.00000 0.00000 0.00000 1.00000
  Sb2 Sb 0.33262 0.33476 0.00000 1.00000
  Sb3 Sb 0.66738 0.66524 1.00000 1.00000
  S1 S 0.42098 0.65558 0.75576 1.00000
  S2 S 0.76558 1.00000 0.74653 1.00000
  S3 S 0.07656 0.34442 0.75576 1.00000
  S4 S 0.23442 0.00000 0.25347 1.00000
  S5 S 0.57902 0.34442 0.24424 1.00000
  S6 S 0.92344 0.65558 0.24424 1.00000
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