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Mg2InHg6

Alexandria ALEX

Alex-ID: agm003483371 · Space group: I4/mmm (#139)

Basic Information

Formula
Mg2InHg6
Alex-ID
agm003483371
Elements
3
Sites
9
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
240.71
ų
Cell a
4.7919
Å
Cell b
4.7919
Å
Cell c
11.0167
Å
α angle
102.56
°
β angle
102.56
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mg2InHg6
Mg
2.00 · 22.2%
In
1.00 · 11.1%
Hg
6.00 · 66.7%

Energy & Stability

Energy above hull
0.1015
eV/atom
Formation energy
0.0172
eV/atom
Corrected total energy
-7.9697
eV
Raw total energy
-7.9697
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.8881
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_126_spg139

Decomposition

Hg In MgHg

Computed at

2022-02-28 13:05:19.466526

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: agm003483371).

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 agm003483371
data_agm003483371
_cell_length_a     4.79194
_cell_length_b     4.79194
_cell_length_c     11.01667
_cell_angle_alpha  102.56141
_cell_angle_beta   102.56141
_cell_angle_gamma  90.00000
_cell_volume       240.70956
_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 0.32919 0.32919 0.65839 1.00000
  Mg2 Mg 0.67081 0.67081 0.34161 1.00000
  In1 In 0.00000 0.00000 0.00000 1.00000
  Hg1 Hg 0.90960 0.40960 0.81920 1.00000
  Hg2 Hg 0.40960 0.90960 0.81920 1.00000
  Hg3 Hg 0.09040 0.59040 0.18080 1.00000
  Hg4 Hg 0.75000 0.25000 0.50000 1.00000
  Hg5 Hg 0.25000 0.75000 0.50000 1.00000
  Hg6 Hg 0.59040 0.09040 0.18080 1.00000
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