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CsH2Au

Alexandria ALEX

Alex-ID: agm076957820 · Space group: C2 (#5)

Alexandria Database API

Basic Information

Formula
CsH2Au
Alex-ID
agm076957820
Elements
3
Sites
24
Space group
C2 (#5)
Crystal system
monoclinic
Volume
832.98
ų
Cell a
6.3778
Å
Cell b
6.3810
Å
Cell c
23.6278
Å
α angle
90.21
°
β angle
90.07
°
γ angle
119.97
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CsH2Au
Cs
6.00 · 25.0%
H
12.00 · 50.0%
Au
6.00 · 25.0%

Energy & Stability

Energy above hull
0.0374
eV/atom
Formation energy
-0.3000
eV/atom
Corrected total energy
-70.8797
eV
Raw total energy
-70.8797
eV

Electronic Structure

Indirect band gap
3.5466
eV
Direct band gap
3.5863
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_12449_spg5

Decomposition

CsH2Au

Computed at

2025-01-14 21:48:41

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: agm076957820).

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 agm076957820
data_agm076957820
_cell_length_a     6.37785
_cell_length_b     6.38097
_cell_length_c     23.62777
_cell_angle_alpha  90.21372
_cell_angle_beta   90.06991
_cell_angle_gamma  119.97063
_cell_volume       832.98447
_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 0.58325 0.29404 0.75025 1.00000
  Cs2 Cs 0.70563 0.41777 0.41627 1.00000
  Cs3 Cs 0.70881 0.28911 0.08342 1.00000
  Cs4 Cs 0.41881 0.71161 0.24986 1.00000
  Cs5 Cs 0.28785 0.58149 0.91702 1.00000
  Cs6 Cs 0.29134 0.70812 0.58328 1.00000
  H1 H 0.80091 0.59312 0.53794 1.00000
  H2 H 0.79728 0.20002 0.20467 1.00000
  H3 H 0.40659 0.21173 0.87128 1.00000
  H4 H 0.19734 0.40344 0.03798 1.00000
  H5 H 0.21285 0.80473 0.70463 1.00000
  H6 H 0.59789 0.80041 0.37130 1.00000
  H7 H 0.59573 0.80068 0.12875 1.00000
  H8 H 0.19436 0.78519 0.46201 1.00000
  H9 H 0.20425 0.40555 0.79540 1.00000
  H10 H 0.40734 0.19781 0.62873 1.00000
  H11 H 0.79821 0.20120 0.96199 1.00000
  H12 H 0.79032 0.59456 0.29526 1.00000
  Au1 Au 0.21377 0.60782 0.75006 1.00000
  Au2 Au 0.39344 0.78757 0.41660 1.00000
  Au3 Au 0.39387 0.60473 0.08337 1.00000
  Au4 Au 0.78847 0.39467 0.24993 1.00000
  Au5 Au 0.60499 0.21176 0.91668 1.00000
  Au6 Au 0.60670 0.39286 0.58333 1.00000
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