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Mg8In6Hg

Alexandria ALEX

Alex-ID: agm003701136 · Space group: R-3 (#148)

Basic Information

Formula
Mg8In6Hg
Alex-ID
agm003701136
Elements
3
Sites
15
Space group
R-3 (#148)
Crystal system
trigonal
Volume
366.73
ų
Cell a
7.6536
Å
Cell b
7.6536
Å
Cell c
7.6536
Å
α angle
67.34
°
β angle
67.34
°
γ angle
67.34
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mg8In6Hg
Mg
8.00 · 53.3%
In
6.00 · 40.0%
Hg
1.00 · 6.7%

Energy & Stability

Energy above hull
0.0803
eV/atom
Formation energy
-0.0239
eV/atom
Corrected total energy
-30.0944
eV
Raw total energy
-30.0944
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.9177
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB6C8_63_spg148

Decomposition

Mg5Hg3 MgIn6 Mg4In3

Computed at

2022-04-13 12:40:09.268757

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: agm003701136).

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 agm003701136
data_agm003701136
_cell_length_a     7.65361
_cell_length_b     7.65361
_cell_length_c     7.65361
_cell_angle_alpha  67.34126
_cell_angle_beta   67.34126
_cell_angle_gamma  67.34126
_cell_volume       366.73209
_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 0.74138 0.74138 0.74138 1.00000
  Mg2 Mg 0.25862 0.25862 0.25862 1.00000
  Mg3 Mg 0.64357 0.91856 0.11896 1.00000
  Mg4 Mg 0.91856 0.11896 0.64357 1.00000
  Mg5 Mg 0.11896 0.64357 0.91856 1.00000
  Mg6 Mg 0.35643 0.08144 0.88104 1.00000
  Mg7 Mg 0.08144 0.88104 0.35643 1.00000
  Mg8 Mg 0.88104 0.35643 0.08144 1.00000
  In1 In 0.55558 0.38669 0.84255 1.00000
  In2 In 0.38669 0.84255 0.55558 1.00000
  In3 In 0.84255 0.55558 0.38669 1.00000
  In4 In 0.44442 0.61331 0.15745 1.00000
  In5 In 0.61331 0.15745 0.44442 1.00000
  In6 In 0.15745 0.44442 0.61331 1.00000
  Hg1 Hg 0.00000 0.00000 0.00000 1.00000
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