Cs2(H2Au)3

Alexandria ALEX

Alex-ID: agm005612972 · Space group: C2/c (#15)

Alexandria Database API

Basic Information

Formula

Cs2(H2Au)3

Alex-ID

agm005612972

Elements

Sites

Space group

C2/c (#15)

Crystal system

monoclinic

Volume

485.94

Å³

Cell a

4.9991

Cell b

15.9194

Cell c

6.7267

α angle

79.19

β angle

68.19

γ angle

80.97

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Cs2(H2Au)3

4.00 · 18.2%

12.00 · 54.5%

6.00 · 27.3%

Energy & Stability

Energy above hull

0.0341

eV/atom

Formation energy

-0.2347

eV/atom

Corrected total energy

-67.1294

Raw total energy

-67.1294

Electronic Structure

Indirect band gap

0.0000

Direct band gap

0.0000

DOS at Fermi level

1.8024

Total magnetisation

0.0000

μB

Additional Information

Prototype ID

A2B3C6_342_spg15

Decomposition

CsH6Au CsH2Au Au

Computed at

2023-06-14 17:39:31.609390

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: agm005612972).

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

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Raw CIF Data

# CIF generated by HEAS from Alexandria entry agm005612972
data_agm005612972
_cell_length_a     4.99915
_cell_length_b     15.91942
_cell_length_c     6.72671
_cell_angle_alpha  79.19095
_cell_angle_beta   68.18631
_cell_angle_gamma  80.96636
_cell_volume       485.94181
_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 0.67911 0.88393 0.74284 1.00000
  Cs2 Cs 0.69412 0.38393 0.24284 1.00000
  Cs3 Cs 0.32089 0.11607 0.25716 1.00000
  Cs4 Cs 0.30588 0.61607 0.75716 1.00000
  H1 H 0.00889 0.02051 0.96031 1.00000
  H2 H 0.90036 0.20725 0.00827 1.00000
  H3 H 0.33809 0.42255 0.91766 1.00000
  H4 H 0.01029 0.52051 0.46031 1.00000
  H5 H 0.32170 0.92254 0.41766 1.00000
  H6 H 0.88412 0.70725 0.50827 1.00000
  H7 H 0.99111 0.97949 0.03969 1.00000
  H8 H 0.09964 0.79275 0.99173 1.00000
  H9 H 0.66191 0.57746 0.08234 1.00000
  H10 H 0.98971 0.47949 0.53969 1.00000
  H11 H 0.67830 0.07745 0.58234 1.00000
  H12 H 0.11588 0.29275 0.49173 1.00000
  Au1 Au 0.58505 0.17234 0.67366 1.00000
  Au2 Au 0.00810 0.25000 0.75000 1.00000
  Au3 Au 0.43105 0.32766 0.82634 1.00000
  Au4 Au 0.56895 0.67234 0.17366 1.00000
  Au5 Au 0.41495 0.82766 0.32634 1.00000
  Au6 Au 0.99190 0.75000 0.25000 1.00000

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