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K2H5Au2

Alexandria ALEX

Alex-ID: agm007347873 · Space group: P2/m (#10)

Basic Information

Formula
K2H5Au2
Alex-ID
agm007347873
Elements
3
Sites
9
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
141.36
ų
Cell a
3.8796
Å
Cell b
4.1649
Å
Cell c
9.5561
Å
α angle
90.23
°
β angle
113.72
°
γ angle
89.90
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K2H5Au2
K
2.00 · 22.2%
H
5.00 · 55.6%
Au
2.00 · 22.2%

Energy & Stability

Energy above hull
0.1086
eV/atom
Formation energy
-0.1842
eV/atom
Corrected total energy
-26.6153
eV
Raw total energy
-26.6153
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.6552
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C5_935_spg25

Decomposition

KH6Au KH2Au

Computed at

2024-02-09 10:44:39

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: agm007347873).

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 agm007347873
data_agm007347873
_cell_length_a     3.87956
_cell_length_b     4.16485
_cell_length_c     9.55607
_cell_angle_alpha  90.23105
_cell_angle_beta   113.72334
_cell_angle_gamma  89.89922
_cell_volume       141.35657
_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
  K1 K 0.22798 0.50128 0.72978 1.00000
  K2 K 0.77203 0.49874 0.27021 1.00000
  H1 H 0.28207 0.29456 0.00017 1.00000
  H2 H 0.71790 0.70539 0.99984 1.00000
  H3 H 0.00001 0.00001 0.49999 1.00000
  H4 H 0.80716 0.00140 0.80848 1.00000
  H5 H 0.19285 0.99859 0.19153 1.00000
  Au1 Au 0.00002 0.00001 0.00000 1.00000
  Au2 Au 0.50000 0.00001 0.49999 1.00000
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