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Sr(AgS)2

Alexandria ALEX

Alex-ID: agm005943576 · Space group: I4_1/amd (#141)

Basic Information

Formula
Sr(AgS)2
Alex-ID
agm005943576
Elements
3
Sites
10
Space group
I4_1/amd (#141)
Crystal system
tetragonal
Volume
244.13
ų
Cell a
6.1558
Å
Cell b
6.1558
Å
Cell c
7.7751
Å
α angle
113.32
°
β angle
113.32
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr(AgS)2
Sr
2.00 · 20.0%
Ag
4.00 · 40.0%
S
4.00 · 40.0%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-1.1538
eV/atom
Corrected total energy
-42.8319
eV
Raw total energy
-40.1780
eV

Electronic Structure

Indirect band gap
2.0774
eV
Direct band gap
2.0774
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2_356_spg141

Decomposition

Sr(AgS)2

Computed at

2023-08-04 10:52:37.165548

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: agm005943576).

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 agm005943576
data_agm005943576
_cell_length_a     6.15583
_cell_length_b     6.15583
_cell_length_c     7.77507
_cell_angle_alpha  113.32020
_cell_angle_beta   113.32019
_cell_angle_gamma  90.00001
_cell_volume       244.13019
_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
  Sr1 Sr 0.00000 0.00000 0.00000 1.00000
  Sr2 Sr 0.25000 0.75000 0.50000 1.00000
  Ag1 Ag 0.12500 0.37500 0.75000 1.00000
  Ag2 Ag 0.62500 0.37500 0.25000 1.00000
  Ag3 Ag 0.62500 0.87500 0.25000 1.00000
  Ag4 Ag 0.62500 0.37500 0.75000 1.00000
  S1 S 0.76792 0.76792 0.53584 1.00000
  S2 S 0.48208 0.98208 0.96416 1.00000
  S3 S 0.23208 0.23208 0.46416 1.00000
  S4 S 0.01792 0.51792 0.03584 1.00000
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