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AgHgSbS3

Alexandria ALEX

Alex-ID: agm002182147 · Space group: Cc (#9)

Basic Information

Formula
AgHgSbS3
Alex-ID
agm002182147
Elements
4
Sites
12
Space group
Cc (#9)
Crystal system
monoclinic
Volume
293.80
ų
Cell a
6.8259
Å
Cell b
6.8259
Å
Cell c
8.0050
Å
α angle
103.36
°
β angle
103.36
°
γ angle
118.13
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AgHgSbS3
Sb
2.00 · 16.7%
S
6.00 · 50.0%
Hg
2.00 · 16.7%
Ag
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0212
eV/atom
Formation energy
-0.4715
eV/atom
Corrected total energy
-45.0924
eV
Raw total energy
-41.1117
eV

Electronic Structure

Indirect band gap
1.0790
eV
Direct band gap
1.2754
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD3_71_spg9

Decomposition

AgSbS2 HgS

Computed at

2018-06-18 05:02:09

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: agm002182147).

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 agm002182147
data_agm002182147
_cell_length_a     6.82592
_cell_length_b     6.82592
_cell_length_c     8.00504
_cell_angle_alpha  103.36124
_cell_angle_beta   103.36124
_cell_angle_gamma  118.13438
_cell_volume       293.79913
_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 0.32879 0.63520 0.22249 1.00000
  Sb2 Sb 0.63520 0.32879 0.72249 1.00000
  S1 S 0.96705 0.21401 0.04995 1.00000
  S2 S 0.21401 0.96705 0.54995 1.00000
  S3 S 0.82294 0.23721 0.49951 1.00000
  S4 S 0.56357 0.59282 0.58222 1.00000
  S5 S 0.59282 0.56357 0.08222 1.00000
  S6 S 0.23721 0.82294 0.99951 1.00000
  Hg1 Hg 0.65605 0.30118 0.22219 1.00000
  Hg2 Hg 0.30118 0.65605 0.72219 1.00000
  Ag1 Ag 0.00639 0.99360 0.25605 1.00000
  Ag2 Ag 0.99360 0.00639 0.75605 1.00000
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