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Hg6AuI3

Alexandria ALEX

Alex-ID: agm005981237 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
Hg6AuI3
Alex-ID
agm005981237
Elements
3
Sites
20
Space group
R-3m (#166)
Crystal system
trigonal
Volume
625.16
ų
Cell a
8.5553
Å
Cell b
8.5553
Å
Cell c
8.5553
Å
α angle
88.08
°
β angle
88.08
°
γ angle
88.08
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Hg6AuI3
Hg
12.00 · 60.0%
Au
2.00 · 10.0%
I
6.00 · 30.0%

Energy & Stability

Energy above hull
0.1245
eV/atom
Formation energy
-0.0029
eV/atom
Corrected total energy
-20.2445
eV
Raw total energy
-20.2445
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.8091
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C6_985_spg166

Decomposition

Hg Au HgI

Computed at

2023-09-15 09:42:27

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: agm005981237).

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 agm005981237
data_agm005981237
_cell_length_a     8.55532
_cell_length_b     8.55532
_cell_length_c     8.55532
_cell_angle_alpha  88.07587
_cell_angle_beta   88.07587
_cell_angle_gamma  88.07588
_cell_volume       625.15824
_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
  Hg1 Hg 0.06879 0.77312 0.77315 1.00000
  Hg2 Hg 0.22685 0.93121 0.22688 1.00000
  Hg3 Hg 0.17244 0.54741 0.54744 1.00000
  Hg4 Hg 0.22688 0.22685 0.93121 1.00000
  Hg5 Hg 0.54741 0.54744 0.17244 1.00000
  Hg6 Hg 0.45256 0.82756 0.45259 1.00000
  Hg7 Hg 0.54744 0.17244 0.54741 1.00000
  Hg8 Hg 0.45259 0.45256 0.82756 1.00000
  Hg9 Hg 0.77312 0.77315 0.06879 1.00000
  Hg10 Hg 0.82756 0.45259 0.45256 1.00000
  Hg11 Hg 0.77315 0.06879 0.77312 1.00000
  Hg12 Hg 0.93121 0.22688 0.22685 1.00000
  Au1 Au 0.00000 0.00000 0.00000 1.00000
  Au2 Au 0.50000 0.50000 0.50000 1.00000
  I1 I 0.16646 0.54741 0.16647 1.00000
  I2 I 0.16647 0.16646 0.54741 1.00000
  I3 I 0.45259 0.83353 0.83354 1.00000
  I4 I 0.54741 0.16647 0.16646 1.00000
  I5 I 0.83353 0.83354 0.45259 1.00000
  I6 I 0.83354 0.45259 0.83353 1.00000
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