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Sr2HgAu3

Alexandria ALEX

Alex-ID: agm013002178 · Space group: Pmm2 (#25)

Basic Information

Formula
Sr2HgAu3
Alex-ID
agm013002178
Elements
3
Sites
6
Space group
Pmm2 (#25)
Crystal system
orthorhombic
Volume
162.35
ų
Cell a
3.9480
Å
Cell b
4.8906
Å
Cell c
8.4086
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr2HgAu3
Sr
2.00 · 33.3%
Hg
1.00 · 16.7%
Au
3.00 · 50.0%

Energy & Stability

Energy above hull
0.0081
eV/atom
Formation energy
-0.6630
eV/atom
Corrected total energy
-17.5500
eV
Raw total energy
-17.5500
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.7263
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_3109_spg10

Decomposition

SrHgAu SrAu2

Computed at

2025-04-15 09:42:58

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: agm013002178).

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 agm013002178
data_agm013002178
_cell_length_a     3.94797
_cell_length_b     4.89065
_cell_length_c     8.40862
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       162.35476
_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 0.00000 0.98670 1.00000
  Sr2 Sr 0.00000 0.50000 0.51554 1.00000
  Hg1 Hg 0.50000 0.00000 0.33039 1.00000
  Au1 Au 0.50000 0.50000 0.83426 1.00000
  Au2 Au 0.50000 0.50000 0.16561 1.00000
  Au3 Au 0.50000 0.00000 0.66749 1.00000
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