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Cs8HAu6

Alexandria ALEX

Alex-ID: agm005997306 · Space group: R-3 (#148)

Basic Information

Formula
Cs8HAu6
Alex-ID
agm005997306
Elements
3
Sites
15
Space group
R-3 (#148)
Crystal system
trigonal
Volume
695.00
ų
Cell a
9.2269
Å
Cell b
9.2269
Å
Cell c
9.2269
Å
α angle
72.48
°
β angle
72.48
°
γ angle
72.48
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs8HAu6
Cs
8.00 · 53.3%
H
1.00 · 6.7%
Au
6.00 · 40.0%

Energy & Stability

Energy above hull
0.0223
eV/atom
Formation energy
-0.2832
eV/atom
Corrected total energy
-34.0041
eV
Raw total energy
-34.0041
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.5680
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB6C8_96_spg148

Decomposition

Cs5Au4 CsH CsH2Au

Computed at

2023-07-10 12:27:20.365763

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: agm005997306).

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 agm005997306
data_agm005997306
_cell_length_a     9.22688
_cell_length_b     9.22688
_cell_length_c     9.22688
_cell_angle_alpha  72.48465
_cell_angle_beta   72.48464
_cell_angle_gamma  72.48465
_cell_volume       695.00367
_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 0.16081 0.67004 0.89872 1.00000
  Cs2 Cs 0.10128 0.83919 0.32996 1.00000
  Cs3 Cs 0.32996 0.10128 0.83919 1.00000
  Cs4 Cs 0.65019 0.65019 0.65019 1.00000
  Cs5 Cs 0.34981 0.34981 0.34981 1.00000
  Cs6 Cs 0.67004 0.89872 0.16081 1.00000
  Cs7 Cs 0.89872 0.16081 0.67004 1.00000
  Cs8 Cs 0.83919 0.32996 0.10128 1.00000
  H1 H 0.00000 0.00000 0.00000 1.00000
  Au1 Au 0.04813 0.47968 0.66490 1.00000
  Au2 Au 0.33510 0.95187 0.52032 1.00000
  Au3 Au 0.52032 0.33510 0.95187 1.00000
  Au4 Au 0.47968 0.66490 0.04813 1.00000
  Au5 Au 0.66490 0.04813 0.47968 1.00000
  Au6 Au 0.95187 0.52032 0.33510 1.00000
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