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HEAS Data Platform · Materials Science Database

Ag12S5O3

Alexandria ALEX

Alex-ID: agm001817807 · Space group: Ia-3d (#230)

Alexandria Database API

Basic Information

Formula
Ag12S5O3
Alex-ID
agm001817807
Elements
3
Sites
80
Space group
Ia-3d (#230)
Crystal system
cubic
Volume
1,525.20
ų
Cell a
12.5598
Å
Cell b
12.5598
Å
Cell c
12.5598
Å
α angle
109.47
°
β angle
109.47
°
γ angle
109.47
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ag12S5O3
O
12.00 · 15.0%
S
20.00 · 25.0%
Ag
48.00 · 60.0%

Energy & Stability

Energy above hull
0.3865
eV/atom
Formation energy
-0.1476
eV/atom
Corrected total energy
-290.7156
eV
Raw total energy
-269.0190
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
59.3234
Total magnetisation
-0.0019
μB

Additional Information

Prototype ID

A3B5C12_37_spg230

Decomposition

Ag2S Ag SO2

Computed at

2021-07-24 15:04:27.131679

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: agm001817807).

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 agm001817807
data_agm001817807
_cell_length_a     12.55981
_cell_length_b     12.55981
_cell_length_c     12.55981
_cell_angle_alpha  109.47122
_cell_angle_beta   109.47122
_cell_angle_gamma  109.47122
_cell_volume       1525.20018
_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
  O1 O 0.75000 0.37500 0.12500 1.00000
  O2 O 0.87500 0.75000 0.12500 1.00000
  O3 O 0.37500 0.75000 0.62500 1.00000
  O4 O 0.25000 0.12500 0.37500 1.00000
  O5 O 0.87500 0.12500 0.25000 1.00000
  O6 O 0.37500 0.62500 0.25000 1.00000
  O7 O 0.62500 0.37500 0.75000 1.00000
  O8 O 0.12500 0.87500 0.75000 1.00000
  O9 O 0.75000 0.87500 0.62500 1.00000
  O10 O 0.62500 0.25000 0.37500 1.00000
  O11 O 0.12500 0.25000 0.87500 1.00000
  O12 O 0.25000 0.62500 0.87500 1.00000
  S1 S 0.12500 0.37500 0.25000 1.00000
  S2 S 0.00000 0.50000 0.00000 1.00000
  S3 S 0.00000 0.00000 0.00000 1.00000
  S4 S 0.37500 0.25000 0.12500 1.00000
  S5 S 0.50000 0.00000 0.50000 1.00000
  S6 S 0.50000 0.50000 0.00000 1.00000
  S7 S 0.12500 0.75000 0.37500 1.00000
  S8 S 0.75000 0.12500 0.87500 1.00000
  S9 S 0.75000 0.62500 0.37500 1.00000
  S10 S 0.37500 0.12500 0.75000 1.00000
  S11 S 0.62500 0.87500 0.25000 1.00000
  S12 S 0.50000 0.50000 0.50000 1.00000
  S13 S 0.50000 0.00000 0.00000 1.00000
  S14 S 0.00000 0.00000 0.50000 1.00000
  S15 S 0.25000 0.37500 0.62500 1.00000
  S16 S 0.25000 0.87500 0.12500 1.00000
  S17 S 0.00000 0.50000 0.50000 1.00000
  S18 S 0.87500 0.25000 0.62500 1.00000
  S19 S 0.62500 0.75000 0.87500 1.00000
  S20 S 0.87500 0.62500 0.75000 1.00000
  Ag1 Ag 0.74079 0.12366 0.06668 1.00000
  Ag2 Ag 0.32589 0.56668 0.44302 1.00000
  Ag3 Ag 0.93332 0.37634 0.25921 1.00000
  Ag4 Ag 0.56668 0.24079 0.12366 1.00000
  Ag5 Ag 0.61713 0.74079 0.67411 1.00000
  Ag6 Ag 0.93332 0.55698 0.17411 1.00000
  Ag7 Ag 0.32589 0.75921 0.38287 1.00000
  Ag8 Ag 0.05698 0.88287 0.12366 1.00000
  Ag9 Ag 0.55698 0.93332 0.67411 1.00000
  Ag10 Ag 0.74079 0.61713 0.17411 1.00000
  Ag11 Ag 0.75921 0.43332 0.37634 1.00000
  Ag12 Ag 0.82589 0.94302 0.06668 1.00000
  Ag13 Ag 0.12366 0.74079 0.56668 1.00000
  Ag14 Ag 0.37634 0.44302 0.11713 1.00000
  Ag15 Ag 0.11713 0.94302 0.37634 1.00000
  Ag16 Ag 0.38287 0.12366 0.55698 1.00000
  Ag17 Ag 0.11713 0.17411 0.24079 1.00000
  Ag18 Ag 0.43332 0.67411 0.05698 1.00000
  Ag19 Ag 0.82589 0.88287 0.25921 1.00000
  Ag20 Ag 0.12366 0.38287 0.05698 1.00000
  Ag21 Ag 0.37634 0.93332 0.75921 1.00000
  Ag22 Ag 0.55698 0.62366 0.38287 1.00000
  Ag23 Ag 0.94302 0.82589 0.56668 1.00000
  Ag24 Ag 0.75921 0.32589 0.88287 1.00000
  Ag25 Ag 0.44302 0.37634 0.61713 1.00000
  Ag26 Ag 0.05698 0.17411 0.43332 1.00000
  Ag27 Ag 0.24079 0.67411 0.11713 1.00000
  Ag28 Ag 0.17411 0.11713 0.74079 1.00000
  Ag29 Ag 0.62366 0.06668 0.24079 1.00000
  Ag30 Ag 0.87634 0.61713 0.94302 1.00000
  Ag31 Ag 0.56668 0.32589 0.94302 1.00000
  Ag32 Ag 0.61713 0.87634 0.44302 1.00000
  Ag33 Ag 0.88287 0.82589 0.75921 1.00000
  Ag34 Ag 0.88287 0.05698 0.62366 1.00000
  Ag35 Ag 0.87634 0.25921 0.43332 1.00000
  Ag36 Ag 0.17411 0.05698 0.93332 1.00000
  Ag37 Ag 0.62366 0.55698 0.88287 1.00000
  Ag38 Ag 0.44302 0.06668 0.32589 1.00000
  Ag39 Ag 0.25921 0.38287 0.82589 1.00000
  Ag40 Ag 0.24079 0.56668 0.62366 1.00000
  Ag41 Ag 0.94302 0.11713 0.87634 1.00000
  Ag42 Ag 0.67411 0.24079 0.61713 1.00000
  Ag43 Ag 0.43332 0.75921 0.87634 1.00000
  Ag44 Ag 0.06668 0.44302 0.82589 1.00000
  Ag45 Ag 0.38287 0.25921 0.32589 1.00000
  Ag46 Ag 0.06668 0.62366 0.74079 1.00000
  Ag47 Ag 0.67411 0.43332 0.55698 1.00000
  Ag48 Ag 0.25921 0.87634 0.93332 1.00000
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