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Ag4Sb3Se8

Alexandria ALEX

Alex-ID: agm005705901 · Space group: R-3m (#166)

Basic Information

Formula
Ag4Sb3Se8
Alex-ID
agm005705901
Elements
3
Sites
15
Space group
R-3m (#166)
Crystal system
trigonal
Volume
393.23
ų
Cell a
8.0633
Å
Cell b
8.0633
Å
Cell c
8.3932
Å
α angle
61.29
°
β angle
61.29
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ag4Sb3Se8
Ag
4.00 · 26.7%
Sb
3.00 · 20.0%
Se
8.00 · 53.3%

Energy & Stability

Energy above hull
0.0583
eV/atom
Formation energy
-0.1063
eV/atom
Corrected total energy
-53.2913
eV
Raw total energy
-53.2913
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
11.2107
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B4C8_7_spg166

Decomposition

Ag2Se Sb2Se3 AgSe2

Computed at

2023-07-01 10:46:10.660867

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: agm005705901).

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 agm005705901
data_agm005705901
_cell_length_a     8.06326
_cell_length_b     8.06326
_cell_length_c     8.39322
_cell_angle_alpha  61.29198
_cell_angle_beta   61.29197
_cell_angle_gamma  60.00006
_cell_volume       393.22947
_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 0.00000 0.00000 0.00000 1.00000
  Ag2 Ag 0.36652 0.36652 0.90043 1.00000
  Ag3 Ag 0.50000 0.50000 0.50000 1.00000
  Ag4 Ag 0.63348 0.63348 0.09957 1.00000
  Sb1 Sb 0.50000 0.00000 0.50000 1.00000
  Sb2 Sb 0.00000 0.00000 0.50000 1.00000
  Sb3 Sb 0.00000 0.50000 0.50000 1.00000
  Se1 Se 0.24435 0.24435 0.26696 1.00000
  Se2 Se 0.23104 0.75725 0.25447 1.00000
  Se3 Se 0.75725 0.75725 0.25447 1.00000
  Se4 Se 0.75725 0.23104 0.25447 1.00000
  Se5 Se 0.75565 0.75565 0.73304 1.00000
  Se6 Se 0.76896 0.24275 0.74553 1.00000
  Se7 Se 0.24275 0.24275 0.74553 1.00000
  Se8 Se 0.24275 0.76896 0.74553 1.00000
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