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Sr2AlAgS4

Alexandria ALEX

Alex-ID: agm004870109 · Space group: Imma (#74)

Basic Information

Formula
Sr2AlAgS4
Alex-ID
agm004870109
Elements
4
Sites
16
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
358.57
ų
Cell a
7.9383
Å
Cell b
7.9383
Å
Cell c
8.1802
Å
α angle
120.99
°
β angle
120.99
°
γ angle
88.38
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr2AlAgS4
Sr
4.00 · 25.0%
Al
2.00 · 12.5%
Ag
2.00 · 12.5%
S
8.00 · 50.0%

Energy & Stability

Energy above hull
0.2415
eV/atom
Formation energy
-1.5479
eV/atom
Corrected total energy
-77.7381
eV
Raw total energy
-72.4304
eV

Electronic Structure

Indirect band gap
0.6006
eV
Direct band gap
0.9985
eV
DOS at Fermi level
-0.1032
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D4_272_spg15

Decomposition

SrS Sr(AgS)2 Sr(AlS2)2

Computed at

2022-07-12 09:50:50.714599

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: agm004870109).

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 agm004870109
data_agm004870109
_cell_length_a     7.93830
_cell_length_b     7.93831
_cell_length_c     8.18025
_cell_angle_alpha  120.99332
_cell_angle_beta   120.99340
_cell_angle_gamma  88.38360
_cell_volume       358.56910
_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 0.50000 0.00000 0.00000 1.00000
  Sr2 Sr 0.50000 0.00000 0.50000 1.00000
  Sr3 Sr 0.00000 0.00000 0.50000 1.00000
  Sr4 Sr 0.50000 0.50000 1.00000 1.00000
  Al1 Al 0.50000 0.50000 0.50000 1.00000
  Al2 Al 0.99999 0.00000 1.00000 1.00000
  Ag1 Ag 0.00000 0.50000 0.00001 1.00000
  Ag2 Ag 1.00000 0.50000 0.49999 1.00000
  S1 S 0.20887 0.77534 0.99221 1.00000
  S2 S 0.72465 0.29113 0.50779 1.00000
  S3 S 0.27534 0.70886 0.49221 1.00000
  S4 S 0.79114 0.22466 0.00779 1.00000
  S5 S 0.75811 0.74230 0.96949 1.00000
  S6 S 0.75770 0.74189 0.53051 1.00000
  S7 S 0.24230 0.25812 0.46949 1.00000
  S8 S 0.24188 0.25770 0.03051 1.00000
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