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SrAg2SbS4

Alexandria ALEX

Alex-ID: agm004774433 · Space group: Imma (#74)

Basic Information

Formula
SrAg2SbS4
Alex-ID
agm004774433
Elements
4
Sites
16
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
372.06
ų
Cell a
8.3205
Å
Cell b
8.3205
Å
Cell c
7.7324
Å
α angle
117.69
°
β angle
117.69
°
γ angle
98.46
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SrAg2SbS4
Sr
2.00 · 12.5%
Ag
4.00 · 25.0%
Sb
2.00 · 12.5%
S
8.00 · 50.0%

Energy & Stability

Energy above hull
0.1146
eV/atom
Formation energy
-0.8667
eV/atom
Corrected total energy
-69.9160
eV
Raw total energy
-64.6084
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
11.9582
Total magnetisation
0.0021
μB

Additional Information

Prototype ID

ABC2D4_272_spg15

Decomposition

AgS2 Sr6Sb6S17 Ag2S

Computed at

2023-01-31 01:42:03.120135

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: agm004774433).

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 agm004774433
data_agm004774433
_cell_length_a     8.32055
_cell_length_b     8.32055
_cell_length_c     7.73237
_cell_angle_alpha  117.68799
_cell_angle_beta   117.68807
_cell_angle_gamma  98.45618
_cell_volume       372.06474
_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 0.50000 0.00001 1.00000
  Sr2 Sr 1.00000 0.50000 0.49999 1.00000
  Ag1 Ag 0.50000 0.00000 0.00000 1.00000
  Ag2 Ag 0.50000 0.00000 0.50000 1.00000
  Ag3 Ag 0.00000 0.00000 0.50000 1.00000
  Ag4 Ag 0.50000 0.50000 1.00000 1.00000
  Sb1 Sb 0.50000 0.50000 0.50000 1.00000
  Sb2 Sb 0.99999 0.00000 1.00000 1.00000
  S1 S 0.24569 0.81361 0.02956 1.00000
  S2 S 0.68639 0.25431 0.47044 1.00000
  S3 S 0.31361 0.74568 0.52956 1.00000
  S4 S 0.75432 0.18639 0.97044 1.00000
  S5 S 0.76111 0.73905 0.00934 1.00000
  S6 S 0.76095 0.73889 0.49067 1.00000
  S7 S 0.23905 0.26112 0.50933 1.00000
  S8 S 0.23888 0.26095 0.99067 1.00000
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