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CsHg7Au5

Alexandria ALEX

Alex-ID: agm003679938 · Space group: Imm2 (#44)

Basic Information

Formula
CsHg7Au5
Alex-ID
agm003679938
Elements
3
Sites
13
Space group
Imm2 (#44)
Crystal system
orthorhombic
Volume
335.39
ų
Cell a
5.6488
Å
Cell b
8.2068
Å
Cell c
8.2068
Å
α angle
83.34
°
β angle
69.87
°
γ angle
69.87
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CsHg7Au5
Cs
1.00 · 7.7%
Hg
7.00 · 53.8%
Au
5.00 · 38.5%

Energy & Stability

Energy above hull
0.0820
eV/atom
Formation energy
0.0051
eV/atom
Corrected total energy
-19.7036
eV
Raw total energy
-19.7036
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0825
eV
DOS at Fermi level
3.6676
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C7_34_spg44

Decomposition

CsAu3 Au Hg

Computed at

2022-04-10 07:18:05.715125

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: agm003679938).

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 agm003679938
data_agm003679938
_cell_length_a     5.64876
_cell_length_b     8.20684
_cell_length_c     8.20684
_cell_angle_alpha  83.34186
_cell_angle_beta   69.87010
_cell_angle_gamma  69.87010
_cell_volume       335.39427
_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 0.99445 0.00555 0.00555 1.00000
  Hg1 Hg 0.64861 0.35139 0.35139 1.00000
  Hg2 Hg 0.33360 0.66640 0.66640 1.00000
  Hg3 Hg 0.03532 0.31869 0.61066 1.00000
  Hg4 Hg 0.03532 0.61066 0.31869 1.00000
  Hg5 Hg 0.29170 0.20830 0.20830 1.00000
  Hg6 Hg 0.47329 0.79209 0.26133 1.00000
  Hg7 Hg 0.47329 0.26133 0.79209 1.00000
  Au1 Au 0.47761 0.99164 0.56098 1.00000
  Au2 Au 0.96977 0.99164 0.56098 1.00000
  Au3 Au 0.47761 0.56098 0.99164 1.00000
  Au4 Au 0.96977 0.56098 0.99164 1.00000
  Au5 Au 0.81964 0.68036 0.68036 1.00000
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