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SrHgS2

Alexandria ALEX

Alex-ID: agm005703439 · Space group: C2/c (#15)

Basic Information

Formula
SrHgS2
Alex-ID
agm005703439
Elements
3
Sites
8
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
254.32
ų
Cell a
4.4256
Å
Cell b
8.0953
Å
Cell c
8.0362
Å
α angle
67.70
°
β angle
74.02
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SrHgS2
Sr
2.00 · 25.0%
Hg
2.00 · 25.0%
S
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0454
eV/atom
Formation energy
-1.4323
eV/atom
Corrected total energy
-32.0694
eV
Raw total energy
-29.4156
eV

Electronic Structure

Indirect band gap
2.1148
eV
Direct band gap
2.4615
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_1612_spg15

Decomposition

SrHgS2

Computed at

2023-07-13 15:05:37.977628

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: agm005703439).

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 agm005703439
data_agm005703439
_cell_length_a     4.42559
_cell_length_b     8.09534
_cell_length_c     8.03618
_cell_angle_alpha  67.70251
_cell_angle_beta   74.02277
_cell_angle_gamma  90.00360
_cell_volume       254.31783
_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 0.32589 0.19229 0.53178 1.00000
  Sr2 Sr 0.82658 0.69228 0.53148 1.00000
  Hg1 Hg 0.32718 0.69230 0.03137 1.00000
  Hg2 Hg 0.32615 0.19227 0.03184 1.00000
  S1 S 0.42744 0.59514 0.32343 1.00000
  S2 S 0.22592 0.78943 0.73958 1.00000
  S3 S 0.93315 0.09514 0.32363 1.00000
  S4 S 0.71870 0.28941 0.73988 1.00000
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