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MgHgS2

Alexandria ALEX

Alex-ID: agm003100930 · Space group: Cm (#8)

Basic Information

Formula
MgHgS2
Alex-ID
agm003100930
Elements
3
Sites
8
Space group
Cm (#8)
Crystal system
monoclinic
Volume
198.98
ų
Cell a
7.1069
Å
Cell b
7.1669
Å
Cell c
4.1477
Å
α angle
73.18
°
β angle
89.98
°
γ angle
99.82
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MgHgS2
Mg
2.00 · 25.0%
S
4.00 · 50.0%
Hg
2.00 · 25.0%

Energy & Stability

Energy above hull
0.0152
eV/atom
Formation energy
-1.0848
eV/atom
Corrected total energy
-29.0993
eV
Raw total energy
-26.4454
eV

Electronic Structure

Indirect band gap
1.0776
eV
Direct band gap
1.0776
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_1272_spg8

Decomposition

HgS MgS

Computed at

2015-06-18 20:34:47

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: agm003100930).

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 agm003100930
data_agm003100930
_cell_length_a     7.10689
_cell_length_b     7.16688
_cell_length_c     4.14767
_cell_angle_alpha  73.18196
_cell_angle_beta   89.98248
_cell_angle_gamma  99.82254
_cell_volume       198.98175
_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
  Mg1 Mg 0.54952 0.30799 0.11726 1.00000
  Mg2 Mg 0.30001 0.81601 0.86293 1.00000
  S1 S 0.72346 0.42164 0.56029 1.00000
  S2 S 0.99109 0.93155 0.80491 1.00000
  S3 S 0.46899 0.94302 0.29934 1.00000
  S4 S 0.25495 0.45175 0.04487 1.00000
  Hg1 Hg 0.05590 0.31521 0.61306 1.00000
  Hg2 Hg 0.78608 0.80615 0.36765 1.00000
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