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SrHg4S5

Alexandria ALEX

Alex-ID: agm003660105 · Space group: I4 (#79)

Basic Information

Formula
SrHg4S5
Alex-ID
agm003660105
Elements
3
Sites
10
Space group
I4 (#79)
Crystal system
tetragonal
Volume
242.98
ų
Cell a
6.4311
Å
Cell b
6.9369
Å
Cell c
6.9369
Å
α angle
77.59
°
β angle
62.38
°
γ angle
62.38
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SrHg4S5
Sr
1.00 · 10.0%
Hg
4.00 · 40.0%
S
5.00 · 50.0%

Energy & Stability

Energy above hull
0.1404
eV/atom
Formation energy
-0.7116
eV/atom
Corrected total energy
-30.8869
eV
Raw total energy
-27.5696
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.2870
eV
DOS at Fermi level
1.7376
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C5_3_spg79

Decomposition

SrHgS2 HgS

Computed at

2022-04-08 04:30:24.471379

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: agm003660105).

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 agm003660105
data_agm003660105
_cell_length_a     6.43113
_cell_length_b     6.93693
_cell_length_c     6.93693
_cell_angle_alpha  77.59197
_cell_angle_beta   62.38402
_cell_angle_gamma  62.38402
_cell_volume       242.97535
_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
  Sr1 Sr 0.02463 1.00000 0.00000 1.00000
  Hg1 Hg 0.43912 0.40125 0.80938 1.00000
  Hg2 Hg 0.84037 0.80938 0.59875 1.00000
  Hg3 Hg 0.24850 0.19062 0.40125 1.00000
  Hg4 Hg 0.64975 0.59875 0.19062 1.00000
  S1 S 0.83232 0.43951 0.79955 1.00000
  S2 S 0.27183 0.79955 0.56049 1.00000
  S3 S 0.63187 0.20045 0.43951 1.00000
  S4 S 0.07138 0.56049 0.20045 1.00000
  S5 S 0.50052 0.00000 1.00000 1.00000
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