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In16Ga6Hg7

Alexandria ALEX

Alex-ID: agm005725596 · Space group: Fm-3m (#225)

Alexandria Database API

Basic Information

Formula
In16Ga6Hg7
Alex-ID
agm005725596
Elements
3
Sites
29
Space group
Fm-3m (#225)
Crystal system
cubic
Volume
782.34
ų
Cell a
10.3428
Å
Cell b
10.3428
Å
Cell c
10.3428
Å
α angle
60.00
°
β angle
60.00
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
In16Ga6Hg7
In
16.00 · 55.2%
Ga
6.00 · 20.7%
Hg
7.00 · 24.1%

Energy & Stability

Energy above hull
0.1251
eV/atom
Formation energy
0.1251
eV/atom
Corrected total energy
-61.3874
eV
Raw total energy
-61.3874
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
18.5538
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A6B7C16_5_spg225

Decomposition

In Ga Hg

Computed at

2023-07-03 14:21:40.230333

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: agm005725596).

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 agm005725596
data_agm005725596
_cell_length_a     10.34277
_cell_length_b     10.34277
_cell_length_c     10.34277
_cell_angle_alpha  60.00000
_cell_angle_beta   60.00000
_cell_angle_gamma  60.00000
_cell_volume       782.34022
_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 0.85081 0.44756 0.85081 1.00000
  In2 In 0.85081 0.85081 0.44756 1.00000
  In3 In 0.85081 0.85081 0.85081 1.00000
  In4 In 0.44756 0.85081 0.85081 1.00000
  In5 In 0.14919 0.14919 0.55244 1.00000
  In6 In 0.14919 0.55244 0.14919 1.00000
  In7 In 0.14919 0.14919 0.14919 1.00000
  In8 In 0.55244 0.14919 0.14919 1.00000
  In9 In 0.62152 0.13543 0.62152 1.00000
  In10 In 0.62152 0.62152 0.13543 1.00000
  In11 In 0.62152 0.62152 0.62152 1.00000
  In12 In 0.13543 0.62152 0.62152 1.00000
  In13 In 0.37848 0.37848 0.86457 1.00000
  In14 In 0.37848 0.86457 0.37848 1.00000
  In15 In 0.37848 0.37848 0.37848 1.00000
  In16 In 0.86457 0.37848 0.37848 1.00000
  Ga1 Ga 0.14700 0.14700 0.85300 1.00000
  Ga2 Ga 0.85300 0.85300 0.14700 1.00000
  Ga3 Ga 0.85300 0.14700 0.85300 1.00000
  Ga4 Ga 0.14700 0.85300 0.14700 1.00000
  Ga5 Ga 0.85300 0.14700 0.14700 1.00000
  Ga6 Ga 0.14700 0.85300 0.85300 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 0.00000 0.50000 1.00000
  Hg4 Hg 0.00000 0.50000 0.00000 1.00000
  Hg5 Hg 0.50000 0.00000 0.50000 1.00000
  Hg6 Hg 0.00000 0.50000 0.50000 1.00000
  Hg7 Hg 0.50000 0.00000 0.00000 1.00000
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