Navigation

HEAS Data Platform · Materials Science Database

In7Hg6

Alexandria ALEX

Alex-ID: agm008529705 · Space group: P-1 (#2)

Basic Information

Formula
In7Hg6
Alex-ID
agm008529705
Elements
2
Sites
13
Space group
P-1 (#2)
Crystal system
triclinic
Volume
349.87
ų
Cell a
4.5863
Å
Cell b
9.4167
Å
Cell c
9.3720
Å
α angle
108.03
°
β angle
68.72
°
γ angle
107.89
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
In7Hg6
In
7.00 · 53.8%
Hg
6.00 · 46.2%

Energy & Stability

Energy above hull
0.0673
eV/atom
Formation energy
0.0673
eV/atom
Corrected total energy
-20.6778
eV
Raw total energy
-20.6778
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.0625
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A6B7_397_spg2

Decomposition

Hg In

Computed at

2024-05-12 00:41:13.909393

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: agm008529705).

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 agm008529705
data_agm008529705
_cell_length_a     4.58633
_cell_length_b     9.41666
_cell_length_c     9.37205
_cell_angle_alpha  108.02866
_cell_angle_beta   68.72439
_cell_angle_gamma  107.89387
_cell_volume       349.86599
_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 0.14947 0.92866 0.60682 1.00000
  In2 In 0.85053 0.07134 0.39318 1.00000
  In3 In 0.60678 0.68663 0.44437 1.00000
  In4 In 0.39322 0.31337 0.55563 1.00000
  In5 In 0.00000 0.00000 0.00000 1.00000
  In6 In 0.31845 0.83808 0.21231 1.00000
  In7 In 0.68155 0.16192 0.78769 1.00000
  Hg1 Hg 0.47762 0.77996 0.82722 1.00000
  Hg2 Hg 0.92878 0.54507 0.69291 1.00000
  Hg3 Hg 0.78113 0.61527 0.06343 1.00000
  Hg4 Hg 0.52238 0.22004 0.17278 1.00000
  Hg5 Hg 0.07122 0.45493 0.30709 1.00000
  Hg6 Hg 0.21887 0.38473 0.93657 1.00000
Get direct link