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CsH2Au

Alexandria ALEX

Alex-ID: agm074845587 · Space group: P1 (#1)

Basic Information

Formula
CsH2Au
Alex-ID
agm074845587
Elements
3
Sites
12
Space group
P1 (#1)
Crystal system
triclinic
Volume
314.86
ų
Cell a
5.7032
Å
Cell b
6.9338
Å
Cell c
9.4978
Å
α angle
113.10
°
β angle
73.77
°
γ angle
112.80
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CsH2Au
Cs
3.00 · 25.0%
H
6.00 · 50.0%
Au
3.00 · 25.0%

Energy & Stability

Energy above hull
0.0151
eV/atom
Formation energy
-0.3223
eV/atom
Corrected total energy
-35.7076
eV
Raw total energy
-35.7076
eV

Electronic Structure

Indirect band gap
2.4643
eV
Direct band gap
2.5149
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_12688_spg1

Decomposition

CsH2Au

Computed at

2025-02-26 11:44:04

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: agm074845587).

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 agm074845587
data_agm074845587
_cell_length_a     5.70319
_cell_length_b     6.93376
_cell_length_c     9.49779
_cell_angle_alpha  113.09930
_cell_angle_beta   73.77432
_cell_angle_gamma  112.80056
_cell_volume       314.86388
_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 0.72712 0.27913 0.10964 1.00000
  Cs2 Cs 0.55514 0.56711 0.75070 1.00000
  Cs3 Cs 0.90407 0.97404 0.45890 1.00000
  H1 H 0.33564 0.46348 0.05467 1.00000
  H2 H 0.56427 0.03220 0.77655 1.00000
  H3 H 0.48250 0.52591 0.44127 1.00000
  H4 H 0.96757 0.00723 0.78572 1.00000
  H5 H 0.47791 0.97369 0.30414 1.00000
  H6 H 0.89295 0.51206 0.44498 1.00000
  Au1 Au 0.40463 0.71648 0.18220 1.00000
  Au2 Au 0.26429 0.01417 0.77912 1.00000
  Au3 Au 0.19154 0.52818 0.44363 1.00000
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