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Sr4Hg2Au

Alexandria ALEX

Alex-ID: agm006014233 · Space group: R-3m (#166)

Basic Information

Formula
Sr4Hg2Au
Alex-ID
agm006014233
Elements
3
Sites
7
Space group
R-3m (#166)
Crystal system
trigonal
Volume
247.54
ų
Cell a
5.5907
Å
Cell b
5.5907
Å
Cell c
9.6978
Å
α angle
73.25
°
β angle
73.25
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr4Hg2Au
Sr
4.00 · 57.1%
Hg
2.00 · 28.6%
Au
1.00 · 14.3%

Energy & Stability

Energy above hull
0.1002
eV/atom
Formation energy
-0.4637
eV/atom
Corrected total energy
-14.0034
eV
Raw total energy
-14.0034
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.1841
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4_118_spg166

Decomposition

Sr3Au2 Sr4Hg3 SrAu

Computed at

2023-10-16 02:29:34

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: agm006014233).

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 agm006014233
data_agm006014233
_cell_length_a     5.59074
_cell_length_b     5.59074
_cell_length_c     9.69783
_cell_angle_alpha  73.24697
_cell_angle_beta   73.24698
_cell_angle_gamma  60.00000
_cell_volume       247.54131
_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 0.87844 0.87844 0.36468 1.00000
  Sr2 Sr 0.12156 0.12156 0.63532 1.00000
  Sr3 Sr 0.62866 0.62866 0.11403 1.00000
  Sr4 Sr 0.37134 0.37134 0.88597 1.00000
  Hg1 Hg 0.75420 0.75420 0.73739 1.00000
  Hg2 Hg 0.24580 0.24580 0.26261 1.00000
  Au1 Au 0.00000 0.00000 0.00000 1.00000
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