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Al2HgGeS6

Alexandria ALEX

Alex-ID: agm004974656 · Space group: C2/c (#15)

Alexandria Database API

Basic Information

Formula
Al2HgGeS6
Alex-ID
agm004974656
Elements
4
Sites
20
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
566.69
ų
Cell a
6.4368
Å
Cell b
9.7947
Å
Cell c
9.7947
Å
α angle
87.17
°
β angle
73.39
°
γ angle
73.39
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Al2HgGeS6
Al
4.00 · 20.0%
Hg
2.00 · 10.0%
Ge
2.00 · 10.0%
S
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0524
eV/atom
Formation energy
-1.0176
eV/atom
Corrected total energy
-94.8197
eV
Raw total energy
-86.8582
eV

Electronic Structure

Indirect band gap
2.4524
eV
Direct band gap
2.4955
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D6_415_spg15

Decomposition

GeS2 Al2HgS4

Computed at

2022-07-17 16:02:05.891591

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: agm004974656).

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 agm004974656
data_agm004974656
_cell_length_a     6.43681
_cell_length_b     9.79472
_cell_length_c     9.79472
_cell_angle_alpha  87.17078
_cell_angle_beta   73.38640
_cell_angle_gamma  73.38640
_cell_volume       566.69067
_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
  Al1 Al 0.38149 0.64920 0.48481 1.00000
  Al2 Al 0.11851 0.51519 0.35080 1.00000
  Al3 Al 0.61851 0.35080 0.51519 1.00000
  Al4 Al 0.88149 0.48481 0.64920 1.00000
  Hg1 Hg 0.25000 0.90893 0.09107 1.00000
  Hg2 Hg 0.75000 0.09107 0.90893 1.00000
  Ge1 Ge 0.25000 0.20159 0.79841 1.00000
  Ge2 Ge 0.75000 0.79841 0.20159 1.00000
  S1 S 0.14425 0.00261 0.79000 1.00000
  S2 S 0.35575 0.21000 0.99739 1.00000
  S3 S 0.85575 0.99739 0.21000 1.00000
  S4 S 0.64425 0.79000 0.00261 1.00000
  S5 S 0.45994 0.84705 0.40325 1.00000
  S6 S 0.04006 0.59675 0.15295 1.00000
  S7 S 0.54006 0.15295 0.59675 1.00000
  S8 S 0.95994 0.40325 0.84705 1.00000
  S9 S 0.99506 0.67717 0.54220 1.00000
  S10 S 0.50494 0.45780 0.32283 1.00000
  S11 S 0.00494 0.32283 0.45780 1.00000
  S12 S 0.49506 0.54220 0.67717 1.00000
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