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AgSbSe2

Alexandria ALEX

Alex-ID: agm002185045 · Space group: P2_1/c (#14)

Basic Information

Formula
AgSbSe2
Alex-ID
agm002185045
Elements
3
Sites
16
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
496.10
ų
Cell a
6.0163
Å
Cell b
8.9174
Å
Cell c
13.9595
Å
α angle
106.63
°
β angle
64.33
°
γ angle
132.69
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AgSbSe2
Sb
4.00 · 25.0%
Se
8.00 · 50.0%
Ag
4.00 · 25.0%

Energy & Stability

Energy above hull
0.0564
eV/atom
Formation energy
-0.1394
eV/atom
Corrected total energy
-58.0498
eV
Raw total energy
-58.0498
eV

Electronic Structure

Indirect band gap
0.5326
eV
Direct band gap
0.6703
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_192_spg14

Decomposition

Ag2Se Sb2Se3

Computed at

2017-04-26 18:08:43

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: agm002185045).

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 agm002185045
data_agm002185045
_cell_length_a     6.01629
_cell_length_b     8.91736
_cell_length_c     13.95952
_cell_angle_alpha  106.63301
_cell_angle_beta   64.33097
_cell_angle_gamma  132.69293
_cell_volume       496.09961
_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
  Sb1 Sb 0.53541 0.41540 0.14546 1.00000
  Sb2 Sb 0.98674 0.56505 0.34304 1.00000
  Sb3 Sb 0.00360 0.41694 0.64502 1.00000
  Sb4 Sb 0.45506 0.56668 0.84259 1.00000
  Se1 Se 0.80500 0.48339 0.84798 1.00000
  Se2 Se 0.61234 0.01934 0.65318 1.00000
  Se3 Se 0.87817 0.96420 0.83377 1.00000
  Se4 Se 0.37882 0.96254 0.33383 1.00000
  Se5 Se 0.53107 0.49964 0.63964 1.00000
  Se6 Se 0.18403 0.49753 0.14019 1.00000
  Se7 Se 0.45834 0.48142 0.34851 1.00000
  Se8 Se 0.11364 0.01779 0.15317 1.00000
  Ag1 Ag 0.99733 0.99201 0.99331 1.00000
  Ag2 Ag 0.49576 0.99142 0.49354 1.00000
  Ag3 Ag 0.49662 0.99154 0.99350 1.00000
  Ag4 Ag 0.99646 0.99190 0.49332 1.00000
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