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Sr3Hg3Au8

Alexandria ALEX

Alex-ID: agm005684294 · Space group: Immm (#71)

Basic Information

Formula
Sr3Hg3Au8
Alex-ID
agm005684294
Elements
3
Sites
14
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
340.41
ų
Cell a
4.7950
Å
Cell b
9.0225
Å
Cell c
9.0225
Å
α angle
66.93
°
β angle
74.59
°
γ angle
74.59
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr3Hg3Au8
Sr
3.00 · 21.4%
Hg
3.00 · 21.4%
Au
8.00 · 57.1%

Energy & Stability

Energy above hull
0.0221
eV/atom
Formation energy
-0.4717
eV/atom
Corrected total energy
-38.9738
eV
Raw total energy
-38.9738
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0074
eV
DOS at Fermi level
3.9123
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B3C8_0_spg71

Decomposition

SrAu5 SrAu2 Hg

Computed at

2023-06-29 11:11:06.451538

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: agm005684294).

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 agm005684294
data_agm005684294
_cell_length_a     4.79498
_cell_length_b     9.02246
_cell_length_c     9.02246
_cell_angle_alpha  66.92889
_cell_angle_beta   74.58997
_cell_angle_gamma  74.58998
_cell_volume       340.41049
_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 0.50000 0.50000 0.50000 1.00000
  Sr2 Sr 0.79551 0.20449 0.20449 1.00000
  Sr3 Sr 0.20449 0.79551 0.79551 1.00000
  Hg1 Hg 0.50000 0.00000 0.00000 1.00000
  Hg2 Hg 0.00000 0.79535 0.20465 1.00000
  Hg3 Hg 1.00000 0.20465 0.79535 1.00000
  Au1 Au 0.63876 0.08147 0.64102 1.00000
  Au2 Au 0.36124 0.91853 0.35898 1.00000
  Au3 Au 0.63876 0.64102 0.08147 1.00000
  Au4 Au 0.36124 0.35898 0.91853 1.00000
  Au5 Au 0.83320 0.80300 0.53060 1.00000
  Au6 Au 0.16680 0.19700 0.46940 1.00000
  Au7 Au 0.83320 0.53060 0.80300 1.00000
  Au8 Au 0.16680 0.46940 0.19700 1.00000
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