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Hg3(SbAu2)2

Alexandria ALEX

Alex-ID: agm005648025 · Space group: C2/m (#12)

Basic Information

Formula
Hg3(SbAu2)2
Alex-ID
agm005648025
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
223.87
ų
Cell a
4.6166
Å
Cell b
6.3782
Å
Cell c
9.2710
Å
α angle
106.71
°
β angle
75.58
°
γ angle
68.78
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Hg3(SbAu2)2
Hg
3.00 · 33.3%
Sb
2.00 · 22.2%
Au
4.00 · 44.4%

Energy & Stability

Energy above hull
0.1051
eV/atom
Formation energy
0.0823
eV/atom
Corrected total energy
-21.6967
eV
Raw total energy
-21.6967
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0159
eV
DOS at Fermi level
2.2625
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C4_1082_spg12

Decomposition

SbAu Hg Au

Computed at

2023-06-28 03:40:49.217291

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: agm005648025).

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 agm005648025
data_agm005648025
_cell_length_a     4.61659
_cell_length_b     6.37816
_cell_length_c     9.27100
_cell_angle_alpha  106.71063
_cell_angle_beta   75.58203
_cell_angle_gamma  68.78320
_cell_volume       223.87190
_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 0.00000 0.00000 0.00000 1.00000
  Hg2 Hg 0.60571 0.61203 0.17655 1.00000
  Hg3 Hg 0.39429 0.38797 0.82345 1.00000
  Sb1 Sb 0.80876 0.78819 0.59430 1.00000
  Sb2 Sb 0.19124 0.21181 0.40570 1.00000
  Au1 Au 0.87974 0.92595 0.31457 1.00000
  Au2 Au 0.12026 0.07405 0.68543 1.00000
  Au3 Au 0.71991 0.69036 0.86982 1.00000
  Au4 Au 0.28009 0.30964 0.13018 1.00000
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