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Mg2SnHg6

Alexandria ALEX

Alex-ID: agm005691545 · Space group: C2/c (#15)

Alexandria Database API

Basic Information

Formula
Mg2SnHg6
Alex-ID
agm005691545
Elements
3
Sites
18
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
437.40
ų
Cell a
6.1937
Å
Cell b
8.5678
Å
Cell c
8.5678
Å
α angle
74.21
°
β angle
90.96
°
γ angle
90.96
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mg2SnHg6
Mg
4.00 · 22.2%
Sn
2.00 · 11.1%
Hg
12.00 · 66.7%

Energy & Stability

Energy above hull
0.0687
eV/atom
Formation energy
-0.0155
eV/atom
Corrected total energy
-18.9948
eV
Raw total energy
-18.9948
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0823
eV
DOS at Fermi level
3.8783
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_645_spg15

Decomposition

Hg Sn MgHg

Computed at

2023-07-08 18:11:39.280276

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: agm005691545).

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 agm005691545
data_agm005691545
_cell_length_a     6.19370
_cell_length_b     8.56776
_cell_length_c     8.56776
_cell_angle_alpha  74.20938
_cell_angle_beta   90.96334
_cell_angle_gamma  90.96335
_cell_volume       437.40264
_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 0.40642 0.53812 0.79162 1.00000
  Mg2 Mg 0.09358 0.20838 0.46188 1.00000
  Mg3 Mg 0.59358 0.46188 0.20838 1.00000
  Mg4 Mg 0.90642 0.79162 0.53812 1.00000
  Sn1 Sn 0.25000 0.12021 0.87979 1.00000
  Sn2 Sn 0.75000 0.87979 0.12021 1.00000
  Hg1 Hg 0.48751 0.68109 0.43074 1.00000
  Hg2 Hg 0.01249 0.56926 0.31891 1.00000
  Hg3 Hg 0.51249 0.31891 0.56926 1.00000
  Hg4 Hg 0.98751 0.43074 0.68109 1.00000
  Hg5 Hg 0.66141 0.10346 0.35398 1.00000
  Hg6 Hg 0.83859 0.64602 0.89654 1.00000
  Hg7 Hg 0.33859 0.89654 0.64602 1.00000
  Hg8 Hg 0.16141 0.35398 0.10346 1.00000
  Hg9 Hg 0.31031 0.73993 0.02203 1.00000
  Hg10 Hg 0.18969 0.97797 0.26007 1.00000
  Hg11 Hg 0.68969 0.26007 0.97797 1.00000
  Hg12 Hg 0.81031 0.02203 0.73993 1.00000
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