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Cs4H5Au2

Alexandria ALEX

Alex-ID: agm005657068 · Space group: P2/m (#10)

Basic Information

Formula
Cs4H5Au2
Alex-ID
agm005657068
Elements
3
Sites
11
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
323.80
ų
Cell a
4.2827
Å
Cell b
8.5843
Å
Cell c
9.2573
Å
α angle
107.93
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs4H5Au2
Cs
4.00 · 36.4%
H
5.00 · 45.5%
Au
2.00 · 18.2%

Energy & Stability

Energy above hull
0.0393
eV/atom
Formation energy
-0.2580
eV/atom
Corrected total energy
-29.0167
eV
Raw total energy
-29.0167
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.9432
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B4C5_860_spg10

Decomposition

Cs5Au4 CsH CsH2Au

Computed at

2023-06-21 15:24:31.413817

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: agm005657068).

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 agm005657068
data_agm005657068
_cell_length_a     4.28272
_cell_length_b     8.58427
_cell_length_c     9.25728
_cell_angle_alpha  107.93098
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       323.80418
_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 0.50000 0.27008 0.60624 1.00000
  Cs2 Cs 0.50000 0.74360 0.95244 1.00000
  Cs3 Cs 0.50000 0.72992 0.39376 1.00000
  Cs4 Cs 0.50000 0.25640 0.04756 1.00000
  H1 H 0.00000 0.27341 0.34045 1.00000
  H2 H 0.00000 0.86544 0.22043 1.00000
  H3 H 0.00000 0.50000 0.00000 1.00000
  H4 H 0.00000 0.13456 0.77957 1.00000
  H5 H 0.00000 0.72659 0.65955 1.00000
  Au1 Au 0.00000 0.93167 0.71898 1.00000
  Au2 Au 0.00000 0.06833 0.28102 1.00000
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