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Cs2Hg5Au4

Alexandria ALEX

Alex-ID: agm005656704 · Space group: Fmmm (#69)

Basic Information

Formula
Cs2Hg5Au4
Alex-ID
agm005656704
Elements
3
Sites
11
Space group
Fmmm (#69)
Crystal system
orthorhombic
Volume
335.76
ų
Cell a
6.9902
Å
Cell b
6.6621
Å
Cell c
9.1618
Å
α angle
78.45
°
β angle
67.57
°
γ angle
58.36
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs2Hg5Au4
Cs
2.00 · 18.2%
Hg
5.00 · 45.5%
Au
4.00 · 36.4%

Energy & Stability

Energy above hull
0.0396
eV/atom
Formation energy
-0.1366
eV/atom
Corrected total energy
-18.1301
eV
Raw total energy
-18.1301
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1998
eV
DOS at Fermi level
2.4730
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B4C5_154_spg69

Decomposition

CsHg3Au CsAu3 Hg

Computed at

2023-06-21 12:21:57.591115

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: agm005656704).

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 agm005656704
data_agm005656704
_cell_length_a     6.99019
_cell_length_b     6.66208
_cell_length_c     9.16178
_cell_angle_alpha  78.45499
_cell_angle_beta   67.57420
_cell_angle_gamma  58.35696
_cell_volume       335.75811
_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
  Cs1 Cs 0.85786 1.00000 0.28427 1.00000
  Cs2 Cs 0.14214 0.00000 0.71573 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 0.50772 0.26473 0.71984 1.00000
  Au2 Au 0.49228 0.73527 0.28016 1.00000
  Au3 Au 0.22756 0.26473 0.28016 1.00000
  Au4 Au 0.77244 0.73527 0.71984 1.00000
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