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Mg2In5Hg12

Alexandria ALEX

Alex-ID: agm005643855 · Space group: C2/m (#12)

Basic Information

Formula
Mg2In5Hg12
Alex-ID
agm005643855
Elements
3
Sites
19
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
495.81
ų
Cell a
6.5762
Å
Cell b
11.5619
Å
Cell c
11.5619
Å
α angle
35.32
°
β angle
102.11
°
γ angle
102.11
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mg2In5Hg12
Mg
2.00 · 10.5%
In
5.00 · 26.3%
Hg
12.00 · 63.2%

Energy & Stability

Energy above hull
0.0680
eV/atom
Formation energy
0.0281
eV/atom
Corrected total energy
-20.8349
eV
Raw total energy
-20.8349
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.9773
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B5C12_399_spg12

Decomposition

Hg In MgHg

Computed at

2023-06-26 03:48:04.744901

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: agm005643855).

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 agm005643855
data_agm005643855
_cell_length_a     6.57620
_cell_length_b     11.56192
_cell_length_c     11.56192
_cell_angle_alpha  35.32374
_cell_angle_beta   102.11293
_cell_angle_gamma  102.11293
_cell_volume       495.80930
_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 0.00000 0.24353 0.75647 1.00000
  Mg2 Mg 1.00000 0.75647 0.24353 1.00000
  In1 In 0.35669 0.20973 0.20973 1.00000
  In2 In 0.89467 0.33715 0.33715 1.00000
  In3 In 0.50000 0.00000 0.00000 1.00000
  In4 In 0.10533 0.66285 0.66285 1.00000
  In5 In 0.64331 0.79027 0.79027 1.00000
  Hg1 Hg 0.06299 0.89804 0.89804 1.00000
  Hg2 Hg 0.22062 0.57042 0.02639 1.00000
  Hg3 Hg 0.22062 0.02639 0.57042 1.00000
  Hg4 Hg 0.61081 0.63540 0.17168 1.00000
  Hg5 Hg 0.61081 0.17168 0.63540 1.00000
  Hg6 Hg 0.27096 0.45046 0.45046 1.00000
  Hg7 Hg 0.72904 0.54954 0.54954 1.00000
  Hg8 Hg 0.38919 0.36460 0.82832 1.00000
  Hg9 Hg 0.38919 0.82832 0.36460 1.00000
  Hg10 Hg 0.77938 0.42958 0.97361 1.00000
  Hg11 Hg 0.77938 0.97361 0.42958 1.00000
  Hg12 Hg 0.93701 0.10196 0.10196 1.00000
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