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Sr8Hg2Au3

Alexandria ALEX

Alex-ID: agm005642887 · Space group: Cmmm (#65)

Basic Information

Formula
Sr8Hg2Au3
Alex-ID
agm005642887
Elements
3
Sites
13
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
480.49
ų
Cell a
5.5205
Å
Cell b
11.1071
Å
Cell c
9.6050
Å
α angle
125.33
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr8Hg2Au3
Sr
8.00 · 61.5%
Hg
2.00 · 15.4%
Au
3.00 · 23.1%

Energy & Stability

Energy above hull
0.0987
eV/atom
Formation energy
-0.4725
eV/atom
Corrected total energy
-30.2121
eV
Raw total energy
-30.2121
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
12.0758
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C8_146_spg65

Decomposition

Sr3Au2 Sr7Au3 Sr4Hg3

Computed at

2023-06-18 18:48:52.178785

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: agm005642887).

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 agm005642887
data_agm005642887
_cell_length_a     5.52053
_cell_length_b     11.10708
_cell_length_c     9.60499
_cell_angle_alpha  125.32915
_cell_angle_beta   90.00005
_cell_angle_gamma  90.00000
_cell_volume       480.48966
_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 0.00000 0.62145 0.24293 1.00000
  Sr2 Sr 1.00000 0.37855 0.75707 1.00000
  Sr3 Sr 1.00000 0.11785 0.23564 1.00000
  Sr4 Sr 0.00000 0.88215 0.76436 1.00000
  Sr5 Sr 0.50000 0.63583 0.75998 1.00000
  Sr6 Sr 0.50000 0.12397 0.75971 1.00000
  Sr7 Sr 0.50000 0.87603 0.24029 1.00000
  Sr8 Sr 0.50000 0.36417 0.24002 1.00000
  Hg1 Hg 0.50000 0.25723 0.51426 1.00000
  Hg2 Hg 0.50000 0.74277 0.48574 1.00000
  Au1 Au 0.50000 0.00000 0.00000 1.00000
  Au2 Au 1.00000 0.25990 0.99977 1.00000
  Au3 Au 0.00000 0.74010 0.00022 1.00000
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