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Cs6HgAu

Alexandria ALEX

Alex-ID: agm014720286 · Space group: P-31m (#162)

Alexandria Database API

Basic Information

Formula
Cs6HgAu
Alex-ID
agm014720286
Elements
3
Sites
8
Space group
P-31m (#162)
Crystal system
trigonal
Volume
642.87
ų
Cell a
9.1041
Å
Cell b
9.1041
Å
Cell c
8.9657
Å
α angle
89.90
°
β angle
90.10
°
γ angle
59.89
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs6HgAu
Cs
6.00 · 75.0%
Hg
1.00 · 12.5%
Au
1.00 · 12.5%

Energy & Stability

Energy above hull
0.0235
eV/atom
Formation energy
-0.1271
eV/atom
Corrected total energy
-9.7938
eV
Raw total energy
-9.7938
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.0911
Total magnetisation
-0.0002
μB

Additional Information

Prototype ID

ABC6_117_spg162

Decomposition

Cs6Au Cs2Hg Cs2Au

Computed at

2025-06-30 22:26:58

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: agm014720286).

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 agm014720286
data_agm014720286
_cell_length_a     9.10412
_cell_length_b     9.10412
_cell_length_c     8.96574
_cell_angle_alpha  89.89844
_cell_angle_beta   90.10156
_cell_angle_gamma  59.89308
_cell_volume       642.86696
_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 0.67220 0.00029 0.26423 1.00000
  Cs2 Cs 0.32780 0.99971 0.73577 1.00000
  Cs3 Cs 0.67142 0.32858 0.73489 1.00000
  Cs4 Cs 0.00029 0.67220 0.73577 1.00000
  Cs5 Cs 0.32858 0.67142 0.26511 1.00000
  Cs6 Cs 0.99971 0.32780 0.26423 1.00000
  Hg1 Hg 0.00000 0.00000 0.00000 1.00000
  Au1 Au 0.00000 0.00000 0.50000 1.00000
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