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Hg2(GeS)3

Alexandria ALEX

Alex-ID: agm009811468 · Space group: P-1 (#2)

Basic Information

Formula
Hg2(GeS)3
Alex-ID
agm009811468
Elements
3
Sites
16
Space group
P-1 (#2)
Crystal system
triclinic
Volume
413.52
ų
Cell a
5.5757
Å
Cell b
6.6553
Å
Cell c
12.1869
Å
α angle
84.80
°
β angle
94.01
°
γ angle
113.25
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Hg2(GeS)3
Hg
4.00 · 25.0%
Ge
6.00 · 37.5%
S
6.00 · 37.5%

Energy & Stability

Energy above hull
0.0845
eV/atom
Formation energy
-0.3577
eV/atom
Corrected total energy
-59.6352
eV
Raw total energy
-55.6545
eV

Electronic Structure

Indirect band gap
0.5904
eV
Direct band gap
0.8593
eV
DOS at Fermi level
-0.1152
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C3_1471_spg15

Decomposition

GeS Hg

Computed at

2024-04-06 15:06:31

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: agm009811468).

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 agm009811468
data_agm009811468
_cell_length_a     5.57565
_cell_length_b     6.65534
_cell_length_c     12.18695
_cell_angle_alpha  84.80215
_cell_angle_beta   94.00765
_cell_angle_gamma  113.24563
_cell_volume       413.52350
_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
  Hg1 Hg 0.29508 0.59967 0.97178 1.00000
  Hg2 Hg 0.06522 0.27283 0.54058 1.00000
  Hg3 Hg 0.70492 0.40033 0.02822 1.00000
  Hg4 Hg 0.93478 0.72717 0.45942 1.00000
  Ge1 Ge 0.58418 0.97268 0.16240 1.00000
  Ge2 Ge 0.21874 0.18744 0.32619 1.00000
  Ge3 Ge 0.89771 0.57787 0.24750 1.00000
  Ge4 Ge 0.41582 0.02732 0.83760 1.00000
  Ge5 Ge 0.78126 0.81256 0.67381 1.00000
  Ge6 Ge 0.10229 0.42213 0.75250 1.00000
  S1 S 0.02347 0.98967 0.16794 1.00000
  S2 S 0.32651 0.56762 0.24524 1.00000
  S3 S 0.62696 0.15238 0.32691 1.00000
  S4 S 0.97653 0.01033 0.83206 1.00000
  S5 S 0.67349 0.43238 0.75476 1.00000
  S6 S 0.37304 0.84762 0.67309 1.00000
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