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Sr2Hg3Au

Alexandria ALEX

Alex-ID: agm017709241 · Space group: Cm (#8)

Basic Information

Formula
Sr2Hg3Au
Alex-ID
agm017709241
Elements
3
Sites
6
Space group
Cm (#8)
Crystal system
monoclinic
Volume
170.22
ų
Cell a
6.2418
Å
Cell b
6.2418
Å
Cell c
7.7158
Å
α angle
55.84
°
β angle
124.16
°
γ angle
134.45
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr2Hg3Au
Sr
2.00 · 33.3%
Hg
3.00 · 50.0%
Au
1.00 · 16.7%

Energy & Stability

Energy above hull
0.0218
eV/atom
Formation energy
-0.5105
eV/atom
Corrected total energy
-10.8020
eV
Raw total energy
-10.8020
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.6750
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_8_spg166

Decomposition

Sr3(Hg2Au)2 SrHg2

Computed at

2025-04-13 17:48:15

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: agm017709241).

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 agm017709241
data_agm017709241
_cell_length_a     6.24175
_cell_length_b     6.24175
_cell_length_c     7.71578
_cell_angle_alpha  55.84383
_cell_angle_beta   124.15617
_cell_angle_gamma  134.44923
_cell_volume       170.21952
_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 0.45243 0.54757 0.69896 1.00000
  Sr2 Sr 0.54147 0.45853 0.28769 1.00000
  Hg1 Hg 0.15454 0.84546 0.68268 1.00000
  Hg2 Hg 0.17103 0.82897 0.11596 1.00000
  Hg3 Hg 0.83613 0.16387 0.89844 1.00000
  Au1 Au 0.84335 0.15665 0.31626 1.00000
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