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Sc5HgS8

Alexandria ALEX

Alex-ID: agm006115832 · Space group: C2/m (#12)

Basic Information

Formula
Sc5HgS8
Alex-ID
agm006115832
Elements
3
Sites
14
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
318.27
ų
Cell a
3.7147
Å
Cell b
9.1350
Å
Cell c
9.9060
Å
α angle
105.16
°
β angle
100.81
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sc5HgS8
Sc
5.00 · 35.7%
Hg
1.00 · 7.1%
S
8.00 · 57.1%

Energy & Stability

Energy above hull
0.1083
eV/atom
Formation energy
-1.9915
eV/atom
Corrected total energy
-92.9194
eV
Raw total energy
-87.6117
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.9079
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C8_116_spg12

Decomposition

Sc2HgS4 Sc2S3 Hg

Computed at

2023-08-11 08:27:02.114882

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: agm006115832).

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 agm006115832
data_agm006115832
_cell_length_a     3.71473
_cell_length_b     9.13502
_cell_length_c     9.90596
_cell_angle_alpha  105.15995
_cell_angle_beta   100.80691
_cell_angle_gamma  90.00000
_cell_volume       318.27130
_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
  Sc1 Sc 0.29669 0.65682 0.59338 1.00000
  Sc2 Sc 0.70355 0.34333 0.40711 1.00000
  Sc3 Sc 0.34431 0.04493 0.68862 1.00000
  Sc4 Sc 0.65574 0.95503 0.31149 1.00000
  Sc5 Sc 0.00015 0.00004 0.00030 1.00000
  Hg1 Hg 0.49868 0.49930 0.99737 1.00000
  S1 S 0.23180 0.14724 0.46361 1.00000
  S2 S 0.76836 0.85283 0.53672 1.00000
  S3 S 0.17053 0.49380 0.34106 1.00000
  S4 S 0.82984 0.50639 0.65969 1.00000
  S5 S 0.07921 0.81063 0.15842 1.00000
  S6 S 0.92093 0.18940 0.84185 1.00000
  S7 S 0.42090 0.85348 0.84180 1.00000
  S8 S 0.57931 0.14678 0.15861 1.00000
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