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Hg2Sb4Au5

Alexandria ALEX

Alex-ID: agm005682855 · Space group: C2/m (#12)

Basic Information

Formula
Hg2Sb4Au5
Alex-ID
agm005682855
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
406.68
ų
Cell a
4.3895
Å
Cell b
8.5473
Å
Cell c
11.0863
Å
α angle
93.98
°
β angle
101.42
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Hg2Sb4Au5
Hg
2.00 · 18.2%
Sb
4.00 · 36.4%
Au
5.00 · 45.5%

Energy & Stability

Energy above hull
0.1792
eV/atom
Formation energy
0.1419
eV/atom
Corrected total energy
-32.0376
eV
Raw total energy
-32.0376
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.5582
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B4C5_1090_spg12

Decomposition

SbAu Hg Au

Computed at

2023-06-22 14:08:42.282701

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: agm005682855).

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 agm005682855
data_agm005682855
_cell_length_a     4.38947
_cell_length_b     8.54725
_cell_length_c     11.08634
_cell_angle_alpha  93.98369
_cell_angle_beta   101.41814
_cell_angle_gamma  90.00006
_cell_volume       406.67862
_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 0.73742 0.34850 0.47483 1.00000
  Hg2 Hg 0.26258 0.65150 0.52517 1.00000
  Sb1 Sb 0.62304 0.48755 0.24608 1.00000
  Sb2 Sb 0.96315 0.15807 0.92629 1.00000
  Sb3 Sb 0.37696 0.51245 0.75392 1.00000
  Sb4 Sb 0.03685 0.84193 0.07371 1.00000
  Au1 Au 0.05005 0.39017 0.10010 1.00000
  Au2 Au 0.94995 0.60983 0.89990 1.00000
  Au3 Au 0.13862 0.68040 0.27723 1.00000
  Au4 Au 0.50000 0.00000 0.00000 1.00000
  Au5 Au 0.86138 0.31960 0.72277 1.00000
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