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Mg2In4Hg5

Alexandria ALEX

Alex-ID: agm005661265 · Space group: Pbam (#55)

Alexandria Database API

Basic Information

Formula
Mg2In4Hg5
Alex-ID
agm005661265
Elements
3
Sites
22
Space group
Pbam (#55)
Crystal system
orthorhombic
Volume
550.17
ų
Cell a
3.5605
Å
Cell b
7.5244
Å
Cell c
20.5360
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mg2In4Hg5
Mg
4.00 · 18.2%
In
8.00 · 36.4%
Hg
10.00 · 45.5%

Energy & Stability

Energy above hull
0.0616
eV/atom
Formation energy
-0.0073
eV/atom
Corrected total energy
-32.3064
eV
Raw total energy
-32.3064
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0184
eV
DOS at Fermi level
8.4416
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B4C5_771_spg10

Decomposition

Hg In MgHg

Computed at

2023-06-22 05:24:45.421563

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: agm005661265).

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 agm005661265
data_agm005661265
_cell_length_a     3.56048
_cell_length_b     7.52439
_cell_length_c     20.53604
_cell_angle_alpha  90.00001
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       550.16898
_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 0.37804 0.28596 1.00000
  Mg2 Mg 0.50000 0.62196 0.71404 1.00000
  Mg3 Mg 0.50000 0.87804 0.21404 1.00000
  Mg4 Mg 0.50000 0.12196 0.78596 1.00000
  In1 In 0.50000 0.33052 0.54618 1.00000
  In2 In 0.50000 0.66948 0.45382 1.00000
  In3 In 0.50000 0.83052 0.95382 1.00000
  In4 In 0.50000 0.16948 0.04618 1.00000
  In5 In 0.50000 0.48819 0.86199 1.00000
  In6 In 0.50000 0.51181 0.13801 1.00000
  In7 In 0.50000 0.98819 0.63801 1.00000
  In8 In 0.50000 0.01181 0.36199 1.00000
  Hg1 Hg 0.00000 0.50000 0.00000 1.00000
  Hg2 Hg 0.00000 0.00000 0.50000 1.00000
  Hg3 Hg 0.00000 0.18795 0.19420 1.00000
  Hg4 Hg 0.00000 0.81205 0.80580 1.00000
  Hg5 Hg 0.00000 0.68795 0.30580 1.00000
  Hg6 Hg 0.00000 0.31205 0.69420 1.00000
  Hg7 Hg 0.00000 0.34635 0.40404 1.00000
  Hg8 Hg 0.00000 0.65365 0.59596 1.00000
  Hg9 Hg 0.00000 0.84635 0.09596 1.00000
  Hg10 Hg 0.00000 0.15365 0.90404 1.00000
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