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Sr2Hg8Au3

Alexandria ALEX

Alex-ID: agm005647979 · Space group: C2/m (#12)

Basic Information

Formula
Sr2Hg8Au3
Alex-ID
agm005647979
Elements
3
Sites
13
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
335.18
ų
Cell a
5.4274
Å
Cell b
7.4535
Å
Cell c
9.1876
Å
α angle
113.93
°
β angle
98.57
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr2Hg8Au3
Sr
2.00 · 15.4%
Hg
8.00 · 61.5%
Au
3.00 · 23.1%

Energy & Stability

Energy above hull
0.0788
eV/atom
Formation energy
-0.2341
eV/atom
Corrected total energy
-19.1416
eV
Raw total energy
-19.1416
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.3320
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C8_171_spg12

Decomposition

SrHg3 SrAu2 Hg

Computed at

2023-06-16 10:36:19.288753

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: agm005647979).

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 agm005647979
data_agm005647979
_cell_length_a     5.42735
_cell_length_b     7.45354
_cell_length_c     9.18761
_cell_angle_alpha  113.93060
_cell_angle_beta   98.56652
_cell_angle_gamma  90.00000
_cell_volume       335.17518
_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
  Sr1 Sr 0.75834 0.82819 0.65638 1.00000
  Sr2 Sr 0.24166 0.17181 0.34362 1.00000
  Hg1 Hg 0.71602 0.45487 0.90975 1.00000
  Hg2 Hg 0.28398 0.54513 0.09025 1.00000
  Hg3 Hg 0.19945 0.71318 0.42636 1.00000
  Hg4 Hg 0.80055 0.28682 0.57364 1.00000
  Hg5 Hg 0.72240 0.40886 0.27005 1.00000
  Hg6 Hg 0.72240 0.86119 0.27005 1.00000
  Hg7 Hg 0.27760 0.13881 0.72995 1.00000
  Hg8 Hg 0.27760 0.59114 0.72995 1.00000
  Au1 Au 0.50000 0.00000 0.00000 1.00000
  Au2 Au 0.00000 0.81748 0.00000 1.00000
  Au3 Au 1.00000 0.18252 1.00000 1.00000
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