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Cs5Au

Alexandria ALEX

Alex-ID: agm008199067 · Space group: C2/m (#12)

Basic Information

Formula
Cs5Au
Alex-ID
agm008199067
Elements
2
Sites
6
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
507.26
ų
Cell a
9.2591
Å
Cell b
9.2591
Å
Cell c
12.9941
Å
α angle
64.77
°
β angle
64.77
°
γ angle
30.50
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs5Au
Cs
5.00 · 83.3%
Au
1.00 · 16.7%

Energy & Stability

Energy above hull
0.0408
eV/atom
Formation energy
-0.0824
eV/atom
Corrected total energy
-8.0537
eV
Raw total energy
-8.0537
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0563
eV
DOS at Fermi level
5.7861
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5_240_spg8

Decomposition

Cs6Au Cs2Au

Computed at

2024-05-03 17:58:08.806209

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: agm008199067).

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 agm008199067
data_agm008199067
_cell_length_a     9.25915
_cell_length_b     9.25915
_cell_length_c     12.99410
_cell_angle_alpha  64.76748
_cell_angle_beta   64.76748
_cell_angle_gamma  30.50336
_cell_volume       507.26471
_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 0.83263 0.83263 0.76575 1.00000
  Cs2 Cs 0.16737 0.16737 0.23425 1.00000
  Cs3 Cs 0.10849 0.10849 0.60340 1.00000
  Cs4 Cs 0.50000 0.50000 0.00000 1.00000
  Cs5 Cs 0.89151 0.89151 0.39660 1.00000
  Au1 Au 0.50000 0.50000 0.50000 1.00000
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