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KRb2H4Au

Alexandria ALEX

Alex-ID: agm007142091 · Space group: Cmcm (#63)

Basic Information

Formula
KRb2H4Au
Alex-ID
agm007142091
Elements
4
Sites
16
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
403.23
ų
Cell a
7.8854
Å
Cell b
7.8854
Å
Cell c
11.9194
Å
α angle
90.00
°
β angle
90.00
°
γ angle
147.04
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KRb2H4Au
K
2.00 · 12.5%
Rb
4.00 · 25.0%
H
8.00 · 50.0%
Au
2.00 · 12.5%

Energy & Stability

Energy above hull
0.0275
eV/atom
Formation energy
-0.2562
eV/atom
Corrected total energy
-42.6468
eV
Raw total energy
-42.6468
eV

Electronic Structure

Indirect band gap
1.8428
eV
Direct band gap
1.9725
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D4_340_spg63

Decomposition

RbH RbH2Au KH

Computed at

2024-05-04 02:43:19.953620

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: agm007142091).

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 agm007142091
data_agm007142091
_cell_length_a     7.88544
_cell_length_b     7.88544
_cell_length_c     11.91943
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  147.03951
_cell_volume       403.23166
_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 0.93564 0.06436 0.75000 1.00000
  K2 K 0.06436 0.93564 0.25000 1.00000
  Rb1 Rb 0.61751 0.38249 0.56165 1.00000
  Rb2 Rb 0.38249 0.61751 0.06165 1.00000
  Rb3 Rb 0.38249 0.61751 0.43835 1.00000
  Rb4 Rb 0.61751 0.38249 0.93835 1.00000
  H1 H 0.74759 0.25241 0.11096 1.00000
  H2 H 0.25241 0.74759 0.61096 1.00000
  H3 H 0.25241 0.74759 0.88904 1.00000
  H4 H 0.74759 0.25241 0.38904 1.00000
  H5 H 0.00000 0.00000 0.50000 1.00000
  H6 H 0.00000 0.00000 0.00000 1.00000
  H7 H 0.51465 0.48535 0.75000 1.00000
  H8 H 0.48535 0.51465 0.25000 1.00000
  Au1 Au 0.25313 0.74687 0.75000 1.00000
  Au2 Au 0.74687 0.25313 0.25000 1.00000
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