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Sr3(Hg2Au)2

Alexandria ALEX

Alex-ID: agm003333019 · Space group: C2/m (#12)

Basic Information

Formula
Sr3(Hg2Au)2
Alex-ID
agm003333019
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
255.55
ų
Cell a
6.4406
Å
Cell b
4.9404
Å
Cell c
10.7766
Å
α angle
62.57
°
β angle
59.02
°
γ angle
66.98
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr3(Hg2Au)2
Sr
3.00 · 33.3%
Hg
4.00 · 44.4%
Au
2.00 · 22.2%

Energy & Stability

Energy above hull
0.0235
eV/atom
Formation energy
-0.5357
eV/atom
Corrected total energy
-17.8886
eV
Raw total energy
-17.8886
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0362
eV
DOS at Fermi level
6.0416
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C4_272_spg12

Decomposition

Sr3(Hg2Au)2

Computed at

2022-01-30 06:01:22.448362

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: agm003333019).

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 agm003333019
data_agm003333019
_cell_length_a     6.44063
_cell_length_b     4.94041
_cell_length_c     10.77660
_cell_angle_alpha  62.57142
_cell_angle_beta   59.02120
_cell_angle_gamma  66.98303
_cell_volume       255.55111
_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 0.65018 0.02339 0.65238 1.00000
  Sr2 Sr 0.00000 0.00000 0.00000 1.00000
  Sr3 Sr 0.34982 0.97661 0.34762 1.00000
  Hg1 Hg 0.44661 0.34034 0.93676 1.00000
  Hg2 Hg 0.07786 0.33269 0.62815 1.00000
  Hg3 Hg 0.92214 0.66731 0.37185 1.00000
  Hg4 Hg 0.55339 0.65966 0.06324 1.00000
  Au1 Au 0.79360 0.33329 0.27142 1.00000
  Au2 Au 0.20640 0.66671 0.72858 1.00000
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