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AgSbSeS

Alexandria ALEX

Alex-ID: agm005181104 · Space group: R3m (#160)

Basic Information

Formula
AgSbSeS
Alex-ID
agm005181104
Elements
4
Sites
4
Space group
R3m (#160)
Crystal system
trigonal
Volume
112.36
ų
Cell a
4.6178
Å
Cell b
4.6178
Å
Cell c
6.6405
Å
α angle
89.92
°
β angle
110.52
°
γ angle
119.86
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AgSbSeS
Ag
1.00 · 25.0%
Sb
1.00 · 25.0%
Se
1.00 · 25.0%
S
1.00 · 25.0%

Energy & Stability

Energy above hull
0.0762
eV/atom
Formation energy
-0.2826
eV/atom
Corrected total energy
-15.7219
eV
Raw total energy
-15.0585
eV

Electronic Structure

Indirect band gap
1.2054
eV
Direct band gap
1.3176
eV
DOS at Fermi level
-0.0006
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD_55_spg160

Decomposition

AgSbS2 Ag2Se Sb2Se3

Computed at

2022-07-10 18:55:59.521410

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: agm005181104).

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 agm005181104
data_agm005181104
_cell_length_a     4.61778
_cell_length_b     4.61778
_cell_length_c     6.64046
_cell_angle_alpha  89.92171
_cell_angle_beta   110.51827
_cell_angle_gamma  119.86317
_cell_volume       112.36409
_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 0.47492 0.12254 0.59746 1.00000
  Sb1 Sb 0.47657 0.62113 0.09770 1.00000
  Se1 Se 0.19428 0.48242 0.67669 1.00000
  S1 S 0.18327 0.97468 0.15795 1.00000
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