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HEAS Data Platform · Materials Science Database

Mg7In12Hg

Alexandria ALEX

Alex-ID: agm005779874 · Space group: P-1 (#2)

Alexandria Database API

Basic Information

Formula
Mg7In12Hg
Alex-ID
agm005779874
Elements
3
Sites
20
Space group
P-1 (#2)
Crystal system
triclinic
Volume
513.25
ų
Cell a
5.9985
Å
Cell b
10.0883
Å
Cell c
10.0435
Å
α angle
114.55
°
β angle
102.44
°
γ angle
100.72
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mg7In12Hg
Mg
7.00 · 35.0%
In
12.00 · 60.0%
Hg
1.00 · 5.0%

Energy & Stability

Energy above hull
0.0678
eV/atom
Formation energy
-0.0061
eV/atom
Corrected total energy
-44.8800
eV
Raw total energy
-44.8800
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0582
eV
DOS at Fermi level
7.9237
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB7C12_28_spg148

Decomposition

Mg5Hg3 MgIn6 Mg4In3

Computed at

2023-07-16 01:40:14.119847

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: agm005779874).

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 agm005779874
data_agm005779874
_cell_length_a     5.99852
_cell_length_b     10.08834
_cell_length_c     10.04345
_cell_angle_alpha  114.55022
_cell_angle_beta   102.43698
_cell_angle_gamma  100.71671
_cell_volume       513.25139
_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 0.12195 0.77081 0.06204 1.00000
  Mg2 Mg 0.94680 0.06348 0.29435 1.00000
  Mg3 Mg 0.65374 0.71031 0.77303 1.00000
  Mg4 Mg 0.50000 0.00000 0.00000 1.00000
  Mg5 Mg 0.34626 0.28969 0.22697 1.00000
  Mg6 Mg 0.05320 0.93652 0.70565 1.00000
  Mg7 Mg 0.87805 0.22919 0.93796 1.00000
  In1 In 0.22033 0.54907 0.17493 1.00000
  In2 In 0.95673 0.18953 0.62904 1.00000
  In3 In 0.59654 0.71106 0.07522 1.00000
  In4 In 0.47912 0.06862 0.36204 1.00000
  In5 In 0.33999 0.37327 0.55264 1.00000
  In6 In 0.11436 0.62979 0.70365 1.00000
  In7 In 0.88564 0.37021 0.29635 1.00000
  In8 In 0.66001 0.62673 0.44736 1.00000
  In9 In 0.52088 0.93138 0.63796 1.00000
  In10 In 0.40346 0.28894 0.92478 1.00000
  In11 In 0.04327 0.81047 0.37096 1.00000
  In12 In 0.77967 0.45093 0.82507 1.00000
  Hg1 Hg 0.00000 0.00000 0.00000 1.00000
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