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In2HgAu6

Alexandria ALEX

Alex-ID: agm005649850 · Space group: P-1 (#2)

Alexandria Database API

Basic Information

Formula
In2HgAu6
Alex-ID
agm005649850
Elements
3
Sites
18
Space group
P-1 (#2)
Crystal system
triclinic
Volume
376.97
ų
Cell a
4.8961
Å
Cell b
10.9996
Å
Cell c
9.8142
Å
α angle
131.33
°
β angle
72.32
°
γ angle
104.89
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
In2HgAu6
In
4.00 · 22.2%
Hg
2.00 · 11.1%
Au
12.00 · 66.7%

Energy & Stability

Energy above hull
0.0451
eV/atom
Formation energy
-0.0549
eV/atom
Corrected total energy
-52.1178
eV
Raw total energy
-52.1178
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0095
eV
DOS at Fermi level
3.9841
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_2731_spg2

Decomposition

InAu2 In3Au10 Hg

Computed at

2023-07-07 13:07:52.070859

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: agm005649850).

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 agm005649850
data_agm005649850
_cell_length_a     4.89609
_cell_length_b     10.99959
_cell_length_c     9.81417
_cell_angle_alpha  131.33136
_cell_angle_beta   72.32448
_cell_angle_gamma  104.88908
_cell_volume       376.96920
_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 0.46014 0.65862 0.86477 1.00000
  In2 In 0.96013 0.15864 0.36482 1.00000
  In3 In 0.53986 0.34138 0.13523 1.00000
  In4 In 0.03987 0.84136 0.63518 1.00000
  Hg1 Hg 0.24993 0.24997 0.75009 1.00000
  Hg2 Hg 0.75007 0.75003 0.24991 1.00000
  Au1 Au 0.49057 0.65332 0.53473 1.00000
  Au2 Au 0.01184 0.49286 0.33980 1.00000
  Au3 Au 0.50943 0.34668 0.46527 1.00000
  Au4 Au 0.98816 0.50714 0.66020 1.00000
  Au5 Au 0.26441 0.92446 0.40075 1.00000
  Au6 Au 0.23558 0.57555 0.09926 1.00000
  Au7 Au 0.73559 0.07554 0.59925 1.00000
  Au8 Au 0.76442 0.42445 0.90074 1.00000
  Au9 Au 0.00947 0.84669 0.96527 1.00000
  Au10 Au 0.48821 0.00714 0.16020 1.00000
  Au11 Au 0.99053 0.15331 0.03473 1.00000
  Au12 Au 0.51179 0.99286 0.83980 1.00000
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