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Ba3(AgS2)2

Alexandria ALEX

Alex-ID: agm005643734 · Space group: C2/m (#12)

Basic Information

Formula
Ba3(AgS2)2
Alex-ID
agm005643734
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
245.75
ų
Cell a
4.3016
Å
Cell b
7.6391
Å
Cell c
8.3554
Å
α angle
71.66
°
β angle
75.08
°
γ angle
73.65
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba3(AgS2)2
Ba
3.00 · 33.3%
Ag
2.00 · 22.2%
S
4.00 · 44.4%

Energy & Stability

Energy above hull
0.0170
eV/atom
Formation energy
-1.6821
eV/atom
Corrected total energy
-43.1194
eV
Raw total energy
-40.4656
eV

Electronic Structure

Indirect band gap
1.5745
eV
Direct band gap
1.5745
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C4_512_spg12

Decomposition

Ba2Ag8S7 Ag BaS

Computed at

2023-06-29 01:09:35.123710

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: agm005643734).

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 agm005643734
data_agm005643734
_cell_length_a     4.30164
_cell_length_b     7.63913
_cell_length_c     8.35542
_cell_angle_alpha  71.66395
_cell_angle_beta   75.08320
_cell_angle_gamma  73.64707
_cell_volume       245.74762
_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 0.36305 0.54922 0.72468 1.00000
  Ba2 Ba 0.00000 0.00000 0.00000 1.00000
  Ba3 Ba 0.63695 0.45078 0.27532 1.00000
  Ag1 Ag 0.31820 0.99048 0.37312 1.00000
  Ag2 Ag 0.68180 0.00952 0.62688 1.00000
  S1 S 0.32098 0.26513 0.09292 1.00000
  S2 S 0.67902 0.73487 0.90708 1.00000
  S3 S 0.08401 0.23444 0.59754 1.00000
  S4 S 0.91599 0.76556 0.40246 1.00000
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