Navigation

HEAS Data Platform · Materials Science Database

Hg5SbAu3

Alexandria ALEX

Alex-ID: agm005963873 · Space group: C2/m (#12)

Basic Information

Formula
Hg5SbAu3
Alex-ID
agm005963873
Elements
3
Sites
18
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
501.12
ų
Cell a
6.9774
Å
Cell b
6.9774
Å
Cell c
11.2650
Å
α angle
105.76
°
β angle
105.76
°
γ angle
94.45
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Hg5SbAu3
Hg
10.00 · 55.6%
Sb
2.00 · 11.1%
Au
6.00 · 33.3%

Energy & Stability

Energy above hull
0.1213
eV/atom
Formation energy
0.1099
eV/atom
Corrected total energy
-29.5410
eV
Raw total energy
-29.5410
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0283
eV
DOS at Fermi level
5.2493
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C5_232_spg12

Decomposition

SbAu Hg Au

Computed at

2023-08-01 08:03:05.200597

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: agm005963873).

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 agm005963873
data_agm005963873
_cell_length_a     6.97736
_cell_length_b     6.97736
_cell_length_c     11.26503
_cell_angle_alpha  105.76302
_cell_angle_beta   105.76302
_cell_angle_gamma  94.44778
_cell_volume       501.12206
_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 0.21930 0.70212 0.32740 1.00000
  Hg2 Hg 0.26567 0.73433 1.00000 1.00000
  Hg3 Hg 0.77580 0.77580 0.10490 1.00000
  Hg4 Hg 0.74756 0.74756 0.39619 1.00000
  Hg5 Hg 0.25244 0.25244 0.60381 1.00000
  Hg6 Hg 0.22420 0.22420 0.89510 1.00000
  Hg7 Hg 0.70212 0.21930 0.32740 1.00000
  Hg8 Hg 0.73433 0.26567 0.00000 1.00000
  Hg9 Hg 0.78070 0.29788 0.67260 1.00000
  Hg10 Hg 0.29788 0.78070 0.67260 1.00000
  Sb1 Sb 0.72991 0.72991 0.75463 1.00000
  Sb2 Sb 0.27009 0.27009 0.24537 1.00000
  Au1 Au 0.50482 0.50482 0.85611 1.00000
  Au2 Au 0.03592 0.03592 0.34634 1.00000
  Au3 Au 0.00000 0.00000 0.00000 1.00000
  Au4 Au 0.50000 0.50000 0.50000 1.00000
  Au5 Au 0.49518 0.49518 0.14389 1.00000
  Au6 Au 0.96408 0.96408 0.65366 1.00000
Get direct link