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AgHgS

Alexandria ALEX

Alex-ID: agm005611368 · Space group: Fddd (#70)

Basic Information

Formula
AgHgS
Alex-ID
agm005611368
Elements
3
Sites
12
Space group
Fddd (#70)
Crystal system
orthorhombic
Volume
291.59
ų
Cell a
7.4796
Å
Cell b
7.4796
Å
Cell c
7.0316
Å
α angle
111.38
°
β angle
111.38
°
γ angle
108.47
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AgHgS
Ag
4.00 · 33.3%
Hg
4.00 · 33.3%
S
4.00 · 33.3%

Energy & Stability

Energy above hull
0.1615
eV/atom
Formation energy
-0.1284
eV/atom
Corrected total energy
-30.8995
eV
Raw total energy
-28.2457
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.2938
eV
DOS at Fermi level
3.6529
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_615_spg70

Decomposition

HgS Ag

Computed at

2023-06-18 12:10:08.049961

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: agm005611368).

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 agm005611368
data_agm005611368
_cell_length_a     7.47958
_cell_length_b     7.47963
_cell_length_c     7.03160
_cell_angle_alpha  111.38382
_cell_angle_beta   111.38434
_cell_angle_gamma  108.47331
_cell_volume       291.59308
_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 0.50000 0.00000 1.00000
  Ag2 Ag 0.50000 0.50000 0.50000 1.00000
  Ag3 Ag 0.00000 0.00000 0.00000 1.00000
  Ag4 Ag 0.00000 0.50000 0.50000 1.00000
  Hg1 Hg 0.55470 0.30457 0.10911 1.00000
  Hg2 Hg 0.19541 0.94528 0.39088 1.00000
  Hg3 Hg 0.44530 0.69543 0.89089 1.00000
  Hg4 Hg 0.80459 0.05472 0.60912 1.00000
  S1 S 0.40041 0.64977 0.25005 1.00000
  S2 S 0.14977 0.90041 0.75005 1.00000
  S3 S 0.85023 0.09959 0.24995 1.00000
  S4 S 0.59959 0.35023 0.74995 1.00000
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