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Cs6HgAu

Alexandria ALEX

Alex-ID: agm071421869 · Space group: P4_332 (#212)

Alexandria Database API

Basic Information

Formula
Cs6HgAu
Alex-ID
agm071421869
Elements
3
Sites
32
Space group
P4_332 (#212)
Crystal system
cubic
Volume
3,012.27
ų
Cell a
14.4421
Å
Cell b
14.4421
Å
Cell c
14.4421
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs6HgAu
Cs
24.00 · 75.0%
Hg
4.00 · 12.5%
Au
4.00 · 12.5%

Energy & Stability

Energy above hull
0.0723
eV/atom
Formation energy
-0.0783
eV/atom
Corrected total energy
-37.6146
eV
Raw total energy
-37.6146
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0227
eV
DOS at Fermi level
28.0147
Total magnetisation
0.0006
μB

Additional Information

Prototype ID

ABC6_1361_spg212

Decomposition

Cs6Au Cs2Hg Cs2Au

Computed at

2024-09-12 00:28:57.253826

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: agm071421869).

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 agm071421869
data_agm071421869
_cell_length_a     14.44213
_cell_length_b     14.44213
_cell_length_c     14.44213
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       3012.27007
_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 0.64287 0.87409 0.61620 1.00000
  Cs2 Cs 0.85713 0.12591 0.11620 1.00000
  Cs3 Cs 0.35713 0.37409 0.88380 1.00000
  Cs4 Cs 0.14287 0.62591 0.38380 1.00000
  Cs5 Cs 0.61620 0.64287 0.87409 1.00000
  Cs6 Cs 0.11620 0.85713 0.12591 1.00000
  Cs7 Cs 0.88380 0.35713 0.37409 1.00000
  Cs8 Cs 0.38380 0.14287 0.62591 1.00000
  Cs9 Cs 0.87409 0.61620 0.64287 1.00000
  Cs10 Cs 0.12591 0.11620 0.85713 1.00000
  Cs11 Cs 0.37409 0.88380 0.35713 1.00000
  Cs12 Cs 0.62591 0.38380 0.14287 1.00000
  Cs13 Cs 0.12409 0.39287 0.13380 1.00000
  Cs14 Cs 0.37591 0.60713 0.63380 1.00000
  Cs15 Cs 0.62409 0.10713 0.86620 1.00000
  Cs16 Cs 0.87591 0.89287 0.36620 1.00000
  Cs17 Cs 0.89287 0.36620 0.87591 1.00000
  Cs18 Cs 0.10713 0.86620 0.62409 1.00000
  Cs19 Cs 0.60713 0.63380 0.37591 1.00000
  Cs20 Cs 0.39287 0.13380 0.12409 1.00000
  Cs21 Cs 0.86620 0.62409 0.10713 1.00000
  Cs22 Cs 0.36620 0.87591 0.89287 1.00000
  Cs23 Cs 0.13380 0.12409 0.39287 1.00000
  Cs24 Cs 0.63380 0.37591 0.60713 1.00000
  Hg1 Hg 0.12500 0.12500 0.12500 1.00000
  Hg2 Hg 0.37500 0.87500 0.62500 1.00000
  Hg3 Hg 0.87500 0.62500 0.37500 1.00000
  Hg4 Hg 0.62500 0.37500 0.87500 1.00000
  Au1 Au 0.62500 0.62500 0.62500 1.00000
  Au2 Au 0.87500 0.37500 0.12500 1.00000
  Au3 Au 0.37500 0.12500 0.87500 1.00000
  Au4 Au 0.12500 0.87500 0.37500 1.00000
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