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Mg5In6Hg

Alexandria ALEX

Alex-ID: agm006113569 · Space group: Immm (#71)

Basic Information

Formula
Mg5In6Hg
Alex-ID
agm006113569
Elements
3
Sites
12
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
284.69
ų
Cell a
4.6638
Å
Cell b
8.4730
Å
Cell c
8.4730
Å
α angle
105.43
°
β angle
106.58
°
γ angle
106.58
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mg5In6Hg
Mg
5.00 · 41.7%
Hg
1.00 · 8.3%
In
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0343
eV/atom
Formation energy
-0.0569
eV/atom
Corrected total energy
-25.6343
eV
Raw total energy
-25.6343
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0669
eV
DOS at Fermi level
4.5340
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C6_50_spg71

Decomposition

Mg5Hg3 MgIn6 Mg4In3

Computed at

2023-08-31 12:58:45.787790

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: agm006113569).

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 agm006113569
data_agm006113569
_cell_length_a     4.66382
_cell_length_b     8.47296
_cell_length_c     8.47296
_cell_angle_alpha  105.43348
_cell_angle_beta   106.57979
_cell_angle_gamma  106.57978
_cell_volume       284.69480
_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 0.50000 0.14825 0.85175 1.00000
  Mg2 Mg 0.00000 0.32268 0.67732 1.00000
  Mg3 Mg 0.50000 0.50000 0.50000 1.00000
  Mg4 Mg 1.00000 0.67732 0.32268 1.00000
  Mg5 Mg 0.50000 0.85175 0.14825 1.00000
  Hg1 Hg 0.00000 0.00000 0.00000 1.00000
  In1 In 0.25860 0.08994 0.42861 1.00000
  In2 In 0.74140 0.57139 0.91006 1.00000
  In3 In 0.76857 0.27178 0.27178 1.00000
  In4 In 0.23143 0.72822 0.72822 1.00000
  In5 In 0.25860 0.42861 0.08994 1.00000
  In6 In 0.74140 0.91006 0.57139 1.00000
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