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Ag6SbSe8

Alexandria ALEX

Alex-ID: agm072885459 · Space group: P1 (#1)

Basic Information

Formula
Ag6SbSe8
Alex-ID
agm072885459
Elements
3
Sites
15
Space group
P1 (#1)
Crystal system
triclinic
Volume
387.56
ų
Cell a
8.8054
Å
Cell b
8.1884
Å
Cell c
7.5460
Å
α angle
61.90
°
β angle
75.99
°
γ angle
53.95
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ag6SbSe8
Ag
6.00 · 40.0%
Sb
1.00 · 6.7%
Se
8.00 · 53.3%

Energy & Stability

Energy above hull
0.0789
eV/atom
Formation energy
-0.0122
eV/atom
Corrected total energy
-49.3371
eV
Raw total energy
-49.3371
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.5071
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB6C8_912_spg1

Decomposition

Ag2Se Sb2Se3 AgSe2

Computed at

2024-10-07 08:32:50.263327

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: agm072885459).

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 agm072885459
data_agm072885459
_cell_length_a     8.80542
_cell_length_b     8.18841
_cell_length_c     7.54598
_cell_angle_alpha  61.90211
_cell_angle_beta   75.98939
_cell_angle_gamma  53.94636
_cell_volume       387.56130
_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 0.74422 0.57308 0.21744 1.00000
  Ag2 Ag 0.76662 0.60529 0.59703 1.00000
  Ag3 Ag 0.06978 0.18037 0.52228 1.00000
  Ag4 Ag 0.36148 0.97823 0.05205 1.00000
  Ag5 Ag 0.40509 0.76964 0.78271 1.00000
  Ag6 Ag 0.32874 0.33088 0.45730 1.00000
  Sb1 Sb 0.74846 0.11874 0.11541 1.00000
  Se1 Se 0.05497 0.66949 0.59228 1.00000
  Se2 Se 0.23844 0.53309 0.88275 1.00000
  Se3 Se 0.99372 0.20343 0.88350 1.00000
  Se4 Se 0.85522 0.07537 0.46100 1.00000
  Se5 Se 0.97092 0.66677 0.21582 1.00000
  Se6 Se 0.43185 0.97747 0.40660 1.00000
  Se7 Se 0.48845 0.22881 0.79730 1.00000
  Se8 Se 0.48501 0.55065 0.16710 1.00000
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