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CsCuH6Au

Alexandria ALEX

Alex-ID: agm007665609 · Space group: Cm (#8)

Alexandria Database API

Basic Information

Formula
CsCuH6Au
Alex-ID
agm007665609
Elements
4
Sites
9
Space group
Cm (#8)
Crystal system
monoclinic
Volume
120.96
ų
Cell a
4.8260
Å
Cell b
4.8247
Å
Cell c
7.1060
Å
α angle
93.83
°
β angle
86.20
°
γ angle
132.86
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CsCuH6Au
Cs
1.00 · 11.1%
Cu
1.00 · 11.1%
H
6.00 · 66.7%
Au
1.00 · 11.1%

Energy & Stability

Energy above hull
0.1957
eV/atom
Formation energy
-0.0114
eV/atom
Corrected total energy
-27.8351
eV
Raw total energy
-27.8351
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
0.1027
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD6_124_spg1

Decomposition

CsH6Au Cu

Computed at

2024-02-09 04:51:35

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: agm007665609).

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 agm007665609
data_agm007665609
_cell_length_a     4.82602
_cell_length_b     4.82466
_cell_length_c     7.10599
_cell_angle_alpha  93.82857
_cell_angle_beta   86.20110
_cell_angle_gamma  132.86147
_cell_volume       120.95890
_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 0.98622 0.01328 0.02036 1.00000
  Cu1 Cu 0.65861 0.34130 0.42300 1.00000
  H1 H 0.82600 0.17417 0.55083 1.00000
  H2 H 0.28391 0.71723 0.79130 1.00000
  H3 H 0.53946 0.46099 0.63952 1.00000
  H4 H 0.19171 0.80811 0.44960 1.00000
  H5 H 0.47082 0.52854 0.35967 1.00000
  H6 H 0.68477 0.31434 0.19870 1.00000
  Au1 Au 0.35828 0.64194 0.56696 1.00000
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