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KRbH4Au

Alexandria ALEX

Alex-ID: agm006927240 · Space group: Cmcm (#63)

Alexandria Database API

Basic Information

Formula
KRbH4Au
Alex-ID
agm006927240
Elements
4
Sites
14
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
255.55
ų
Cell a
8.4572
Å
Cell b
8.4572
Å
Cell c
5.6654
Å
α angle
90.00
°
β angle
90.00
°
γ angle
140.90
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KRbH4Au
K
2.00 · 14.3%
Rb
2.00 · 14.3%
H
8.00 · 57.1%
Au
2.00 · 14.3%

Energy & Stability

Energy above hull
0.1110
eV/atom
Formation energy
-0.1619
eV/atom
Corrected total energy
-38.8786
eV
Raw total energy
-38.8786
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.1508
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD4_1077_spg15

Decomposition

KH7 RbH2Au KH

Computed at

2024-04-22 05:40:13.714604

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: agm006927240).

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 agm006927240
data_agm006927240
_cell_length_a     8.45725
_cell_length_b     8.45725
_cell_length_c     5.66541
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  140.90249
_cell_volume       255.54773
_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 0.86987 0.13013 0.25020 1.00000
  K2 K 0.13013 0.86987 0.75020 1.00000
  Rb1 Rb 0.38653 0.61347 0.75024 1.00000
  Rb2 Rb 0.61347 0.38653 0.25024 1.00000
  H1 H 0.64095 0.35905 0.75026 1.00000
  H2 H 0.14189 0.85811 0.25030 1.00000
  H3 H 0.35905 0.64095 0.25026 1.00000
  H4 H 0.85811 0.14189 0.75030 1.00000
  H5 H 0.49998 0.99998 0.50025 1.00000
  H6 H 0.99998 0.49998 0.00025 1.00000
  H7 H 0.50002 0.00002 0.00025 1.00000
  H8 H 0.00002 0.50002 0.50025 1.00000
  Au1 Au 0.25025 0.74975 0.25026 1.00000
  Au2 Au 0.74975 0.25025 0.75026 1.00000
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