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Sr2Hg5Au4

Alexandria ALEX

Alex-ID: agm005667190 · Space group: Fmmm (#69)

Basic Information

Formula
Sr2Hg5Au4
Alex-ID
agm005667190
Elements
3
Sites
11
Space group
Fmmm (#69)
Crystal system
orthorhombic
Volume
284.24
ų
Cell a
6.1718
Å
Cell b
5.7928
Å
Cell c
9.8880
Å
α angle
80.43
°
β angle
71.81
°
γ angle
57.81
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr2Hg5Au4
Sr
2.00 · 18.2%
Hg
5.00 · 45.5%
Au
4.00 · 36.4%

Energy & Stability

Energy above hull
0.1112
eV/atom
Formation energy
-0.2899
eV/atom
Corrected total energy
-21.4819
eV
Raw total energy
-21.4819
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0623
eV
DOS at Fermi level
3.5908
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B4C5_1025_spg69

Decomposition

SrAu2 Hg

Computed at

2023-06-22 15:08:49.454582

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: agm005667190).

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 agm005667190
data_agm005667190
_cell_length_a     6.17181
_cell_length_b     5.79280
_cell_length_c     9.88795
_cell_angle_alpha  80.42997
_cell_angle_beta   71.81495
_cell_angle_gamma  57.81104
_cell_volume       284.23501
_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 0.86559 0.00000 0.26882 1.00000
  Sr2 Sr 0.13441 0.00000 0.73118 1.00000
  Hg1 Hg 0.50000 0.00000 0.00000 1.00000
  Hg2 Hg 0.00000 0.50000 0.00000 1.00000
  Hg3 Hg 0.50000 0.50000 0.00000 1.00000
  Hg4 Hg 0.25000 0.50000 0.50000 1.00000
  Hg5 Hg 0.75000 0.50000 0.50000 1.00000
  Au1 Au 0.48338 0.29882 0.73442 1.00000
  Au2 Au 0.51662 0.70118 0.26558 1.00000
  Au3 Au 0.21780 0.29882 0.26558 1.00000
  Au4 Au 0.78220 0.70118 0.73442 1.00000
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