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HgSbAu3

Alexandria ALEX

Alex-ID: agm005754053 · Space group: Imma (#74)

Basic Information

Formula
HgSbAu3
Alex-ID
agm005754053
Elements
3
Sites
10
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
246.81
ų
Cell a
5.9262
Å
Cell b
7.4595
Å
Cell c
7.3401
Å
α angle
120.54
°
β angle
113.83
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
HgSbAu3
Hg
2.00 · 20.0%
Sb
2.00 · 20.0%
Au
6.00 · 60.0%

Energy & Stability

Energy above hull
0.1139
eV/atom
Formation energy
0.0933
eV/atom
Corrected total energy
-27.6975
eV
Raw total energy
-27.6975
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0166
eV
DOS at Fermi level
3.9056
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC3_6378_spg74

Decomposition

SbAu Hg Au

Computed at

2023-07-05 16:06:11.571977

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: agm005754053).

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 agm005754053
data_agm005754053
_cell_length_a     5.92615
_cell_length_b     7.45954
_cell_length_c     7.34012
_cell_angle_alpha  120.53943
_cell_angle_beta   113.83049
_cell_angle_gamma  89.99907
_cell_volume       246.81115
_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 0.74933 0.17842 0.49926 1.00000
  Hg2 Hg 0.24932 0.82083 0.49927 1.00000
  Sb1 Sb 0.00026 0.00045 0.99959 1.00000
  Sb2 Sb 0.50026 0.49911 0.99959 1.00000
  Au1 Au 0.87357 0.37278 0.24480 1.00000
  Au2 Au 0.62757 0.62909 0.75687 1.00000
  Au3 Au 0.12755 0.62774 0.75684 1.00000
  Au4 Au 0.37357 0.37201 0.24483 1.00000
  Au5 Au 0.74939 0.80650 0.49959 1.00000
  Au6 Au 0.24942 0.19307 0.49959 1.00000
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