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Cs2HAuO

Alexandria ALEX

Alex-ID: agm005000876 · Space group: P2_1/m (#11)

Alexandria Database API

Basic Information

Formula
Cs2HAuO
Alex-ID
agm005000876
Elements
4
Sites
10
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
325.68
ų
Cell a
4.7167
Å
Cell b
7.4597
Å
Cell c
9.7547
Å
α angle
108.39
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs2HAuO
Cs
4.00 · 40.0%
H
2.00 · 20.0%
Au
2.00 · 20.0%
O
2.00 · 20.0%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-1.0743
eV/atom
Corrected total energy
-37.1190
eV
Raw total energy
-35.7144
eV

Electronic Structure

Indirect band gap
2.5941
eV
Direct band gap
2.8213
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD2_28_spg11

Decomposition

Cs2HAuO

Computed at

2022-07-04 08:28:26.158025

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: agm005000876).

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 agm005000876
data_agm005000876
_cell_length_a     4.71668
_cell_length_b     7.45973
_cell_length_c     9.75466
_cell_angle_alpha  108.39433
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       325.68297
_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 0.75000 0.79569 0.61696 1.00000
  Cs2 Cs 0.75000 0.78403 0.03868 1.00000
  Cs3 Cs 0.25000 0.20431 0.38304 1.00000
  Cs4 Cs 0.25000 0.21597 0.96132 1.00000
  H1 H 0.25000 0.67659 0.79504 1.00000
  H2 H 0.75000 0.32341 0.20496 1.00000
  Au1 Au 0.25000 0.66967 0.30069 1.00000
  Au2 Au 0.75000 0.33033 0.69931 1.00000
  O1 O 0.25000 0.81466 0.83032 1.00000
  O2 O 0.75000 0.18534 0.16968 1.00000
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