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Ag2SO2

Alexandria ALEX

Alex-ID: agm005249252 · Space group: Fddd (#70)

Basic Information

Formula
Ag2SO2
Alex-ID
agm005249252
Elements
3
Sites
20
Space group
Fddd (#70)
Crystal system
orthorhombic
Volume
372.97
ų
Cell a
10.3169
Å
Cell b
9.8008
Å
Cell c
6.5607
Å
α angle
75.29
°
β angle
66.76
°
γ angle
37.96
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ag2SO2
Ag
8.00 · 40.0%
S
4.00 · 20.0%
O
8.00 · 40.0%

Energy & Stability

Energy above hull
0.7977
eV/atom
Formation energy
-0.2523
eV/atom
Corrected total energy
-84.0307
eV
Raw total energy
-75.7585
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0238
eV
DOS at Fermi level
12.2714
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

AB2C2_3962_spg70

Decomposition

Ag SO2

Computed at

2023-05-08 08:55:01.132216

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: agm005249252).

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 agm005249252
data_agm005249252
_cell_length_a     10.31694
_cell_length_b     9.80078
_cell_length_c     6.56067
_cell_angle_alpha  75.28835
_cell_angle_beta   66.75503
_cell_angle_gamma  37.95663
_cell_volume       372.97104
_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 0.26672 0.44408 0.47429 1.00000
  Ag2 Ag 0.44408 0.26672 0.81491 1.00000
  Ag3 Ag 0.47429 0.81491 0.26672 1.00000
  Ag4 Ag 0.98328 0.80592 0.77571 1.00000
  Ag5 Ag 0.81491 0.47429 0.44408 1.00000
  Ag6 Ag 0.80592 0.98328 0.43509 1.00000
  Ag7 Ag 0.77571 0.43509 0.98328 1.00000
  Ag8 Ag 0.43509 0.77571 0.80592 1.00000
  S1 S 0.12500 0.62500 0.12500 1.00000
  S2 S 0.62500 0.12500 0.12500 1.00000
  S3 S 0.12500 0.12500 0.12500 1.00000
  S4 S 0.12500 0.12500 0.62500 1.00000
  O1 O 0.24091 0.68050 0.02612 1.00000
  O2 O 0.68050 0.24091 0.05248 1.00000
  O3 O 0.02612 0.05248 0.24091 1.00000
  O4 O 0.00909 0.56950 0.22388 1.00000
  O5 O 0.05248 0.02612 0.68050 1.00000
  O6 O 0.56950 0.00909 0.19752 1.00000
  O7 O 0.22388 0.19752 0.00909 1.00000
  O8 O 0.19752 0.22388 0.56950 1.00000
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