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Mg2InHg9

Alexandria ALEX

Alex-ID: agm005891077 · Space group: Pmmm (#47)

Alexandria Database API

Basic Information

Formula
Mg2InHg9
Alex-ID
agm005891077
Elements
3
Sites
12
Space group
Pmmm (#47)
Crystal system
orthorhombic
Volume
300.72
ų
Cell a
5.0834
Å
Cell b
4.4876
Å
Cell c
13.1824
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mg2InHg9
Mg
2.00 · 16.7%
In
1.00 · 8.3%
Hg
9.00 · 75.0%

Energy & Stability

Energy above hull
0.0657
eV/atom
Formation energy
0.0025
eV/atom
Corrected total energy
-9.1773
eV
Raw total energy
-9.1773
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.5662
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C9_136_spg123

Decomposition

Hg In MgHg

Computed at

2023-07-25 19:23:19.707415

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: agm005891077).

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 agm005891077
data_agm005891077
_cell_length_a     5.08341
_cell_length_b     4.48758
_cell_length_c     13.18237
_cell_angle_alpha  89.99914
_cell_angle_beta   89.99759
_cell_angle_gamma  90.00007
_cell_volume       300.71840
_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 0.00003 0.00001 0.34144 1.00000
  Mg2 Mg 0.99997 0.99999 0.65856 1.00000
  In1 In 0.00000 0.00000 0.00000 1.00000
  Hg1 Hg 0.50000 0.50000 0.00000 1.00000
  Hg2 Hg 0.50005 0.49999 0.33811 1.00000
  Hg3 Hg 0.49995 0.50001 0.66189 1.00000
  Hg4 Hg 0.50004 0.00000 0.17241 1.00000
  Hg5 Hg 0.50000 0.00000 0.50000 1.00000
  Hg6 Hg 0.49996 1.00000 0.82759 1.00000
  Hg7 Hg 0.00005 0.50000 0.18154 1.00000
  Hg8 Hg 0.00000 0.50000 0.50000 1.00000
  Hg9 Hg 0.99995 0.50000 0.81846 1.00000
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