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Mg2In2Hg15

Alexandria ALEX

Alex-ID: agm009188945 · Space group: P-1 (#2)

Alexandria Database API

Basic Information

Formula
Mg2In2Hg15
Alex-ID
agm009188945
Elements
3
Sites
19
Space group
P-1 (#2)
Crystal system
triclinic
Volume
496.99
ų
Cell a
6.3191
Å
Cell b
9.1217
Å
Cell c
8.9759
Å
α angle
78.99
°
β angle
84.85
°
γ angle
78.53
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mg2In2Hg15
Mg
2.00 · 10.5%
In
2.00 · 10.5%
Hg
15.00 · 78.9%

Energy & Stability

Energy above hull
0.0680
eV/atom
Formation energy
0.0281
eV/atom
Corrected total energy
-13.6092
eV
Raw total energy
-13.6092
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1185
eV
DOS at Fermi level
5.1540
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C15_63_spg2

Decomposition

Hg In MgHg

Computed at

2024-03-06 20:18:39.807002

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: agm009188945).

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 agm009188945
data_agm009188945
_cell_length_a     6.31908
_cell_length_b     9.12166
_cell_length_c     8.97590
_cell_angle_alpha  78.99052
_cell_angle_beta   84.84725
_cell_angle_gamma  78.52938
_cell_volume       496.98747
_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 0.23363 0.64891 0.23355 1.00000
  Mg2 Mg 0.76637 0.35109 0.76645 1.00000
  In1 In 0.47371 0.07587 0.65280 1.00000
  In2 In 0.52629 0.92413 0.34720 1.00000
  Hg1 Hg 0.50000 0.50000 0.50000 1.00000
  Hg2 Hg 0.50000 0.50000 0.00000 1.00000
  Hg3 Hg 0.00000 0.50000 0.50000 1.00000
  Hg4 Hg 0.98861 0.03305 0.78612 1.00000
  Hg5 Hg 0.60428 0.12708 0.02068 1.00000
  Hg6 Hg 0.12912 0.81083 0.55188 1.00000
  Hg7 Hg 0.39572 0.87292 0.97932 1.00000
  Hg8 Hg 0.87088 0.18917 0.44812 1.00000
  Hg9 Hg 0.01139 0.96695 0.21388 1.00000
  Hg10 Hg 0.64075 0.72277 0.69395 1.00000
  Hg11 Hg 0.76060 0.65216 0.20077 1.00000
  Hg12 Hg 0.03637 0.67681 0.89649 1.00000
  Hg13 Hg 0.35925 0.27723 0.30605 1.00000
  Hg14 Hg 0.23940 0.34784 0.79923 1.00000
  Hg15 Hg 0.96363 0.32319 0.10351 1.00000
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