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In7GaHg12

Alexandria ALEX

Alex-ID: agm005777535 · Space group: R-3 (#148)

Alexandria Database API

Basic Information

Formula
In7GaHg12
Alex-ID
agm005777535
Elements
3
Sites
20
Space group
R-3 (#148)
Crystal system
trigonal
Volume
543.43
ų
Cell a
7.7816
Å
Cell b
9.3471
Å
Cell c
9.3471
Å
α angle
67.39
°
β angle
73.89
°
γ angle
106.11
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
In7GaHg12
In
7.00 · 35.0%
Ga
1.00 · 5.0%
Hg
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0822
eV/atom
Formation energy
0.0822
eV/atom
Corrected total energy
-25.1047
eV
Raw total energy
-25.1047
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
6.9520
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB7C12_37_spg148

Decomposition

In Ga Hg

Computed at

2023-07-15 22:07:56.504011

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: agm005777535).

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 agm005777535
data_agm005777535
_cell_length_a     7.78157
_cell_length_b     9.34709
_cell_length_c     9.34707
_cell_angle_alpha  67.38814
_cell_angle_beta   73.88875
_cell_angle_gamma  106.11155
_cell_volume       543.43470
_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
  In1 In 0.99279 0.40626 0.19038 1.00000
  In2 In 0.81683 0.80962 0.59664 1.00000
  In3 In 0.41347 0.59665 0.59374 1.00000
  In4 In 0.50000 0.00000 0.00000 1.00000
  In5 In 0.58653 0.40335 0.40626 1.00000
  In6 In 0.18317 0.19038 0.40336 1.00000
  In7 In 0.00721 0.59374 0.80962 1.00000
  Ga1 Ga 0.00000 0.00000 0.00000 1.00000
  Hg1 Hg 0.60917 0.29538 0.11968 1.00000
  Hg2 Hg 0.27115 0.88032 0.41506 1.00000
  Hg3 Hg 0.26085 0.27072 0.01109 1.00000
  Hg4 Hg 0.72806 0.98891 0.28181 1.00000
  Hg5 Hg 0.68621 0.41506 0.70462 1.00000
  Hg6 Hg 0.00987 0.28181 0.72928 1.00000
  Hg7 Hg 0.99013 0.71819 0.27072 1.00000
  Hg8 Hg 0.31379 0.58494 0.29538 1.00000
  Hg9 Hg 0.27194 0.01109 0.71819 1.00000
  Hg10 Hg 0.73915 0.72928 0.98891 1.00000
  Hg11 Hg 0.72885 0.11968 0.58494 1.00000
  Hg12 Hg 0.39083 0.70462 0.88032 1.00000
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