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Hg3Sb2Au3

Alexandria ALEX

Alex-ID: agm005579484 · Space group: C2/c (#15)

Basic Information

Formula
Hg3Sb2Au3
Alex-ID
agm005579484
Elements
3
Sites
16
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
387.24
ų
Cell a
4.5989
Å
Cell b
7.1806
Å
Cell c
12.6301
Å
α angle
86.35
°
β angle
101.47
°
γ angle
108.68
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Hg3Sb2Au3
Hg
6.00 · 37.5%
Sb
4.00 · 25.0%
Au
6.00 · 37.5%

Energy & Stability

Energy above hull
0.0932
eV/atom
Formation energy
0.0676
eV/atom
Corrected total energy
-37.2385
eV
Raw total energy
-37.2385
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
5.9585
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C3_304_spg15

Decomposition

SbAu Hg Au

Computed at

2023-06-06 05:58:57.010581

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: agm005579484).

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 agm005579484
data_agm005579484
_cell_length_a     4.59894
_cell_length_b     7.18064
_cell_length_c     12.63012
_cell_angle_alpha  86.35014
_cell_angle_beta   101.46647
_cell_angle_gamma  108.67685
_cell_volume       387.23859
_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 0.98124 0.89509 0.37304 1.00000
  Hg2 Hg 0.08615 0.10491 0.87304 1.00000
  Hg3 Hg 0.91385 0.89509 0.12696 1.00000
  Hg4 Hg 0.01876 0.10491 0.62696 1.00000
  Hg5 Hg 0.58129 0.16256 0.25000 1.00000
  Hg6 Hg 0.41871 0.83744 0.75000 1.00000
  Sb1 Sb 0.69749 0.56775 0.90353 1.00000
  Sb2 Sb 0.12974 0.43225 0.40353 1.00000
  Sb3 Sb 0.87026 0.56775 0.59647 1.00000
  Sb4 Sb 0.30251 0.43225 0.09647 1.00000
  Au1 Au 0.50717 0.20612 0.48705 1.00000
  Au2 Au 0.30104 0.79388 0.98705 1.00000
  Au3 Au 0.69896 0.20612 0.01295 1.00000
  Au4 Au 0.49283 0.79388 0.51295 1.00000
  Au5 Au 0.35572 0.71143 0.25000 1.00000
  Au6 Au 0.64428 0.28857 0.75000 1.00000
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