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RbH6IrAu

Alexandria ALEX

Alex-ID: agm007665084 · Space group: P1 (#1)

Alexandria Database API

Basic Information

Formula
RbH6IrAu
Alex-ID
agm007665084
Elements
4
Sites
9
Space group
P1 (#1)
Crystal system
triclinic
Volume
116.39
ų
Cell a
4.0083
Å
Cell b
5.2184
Å
Cell c
6.1921
Å
α angle
116.02
°
β angle
90.01
°
γ angle
90.55
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
RbH6IrAu
Rb
1.00 · 11.1%
H
6.00 · 66.7%
Ir
1.00 · 11.1%
Au
1.00 · 11.1%

Energy & Stability

Energy above hull
0.0855
eV/atom
Formation energy
-0.1566
eV/atom
Corrected total energy
-33.9537
eV
Raw total energy
-33.9537
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
0.5779
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD6_141_spg149

Decomposition

H6Au Rb2H7Ir Au Ir

Computed at

2024-03-05 18:17:59.026988

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: agm007665084).

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 agm007665084
data_agm007665084
_cell_length_a     4.00831
_cell_length_b     5.21842
_cell_length_c     6.19208
_cell_angle_alpha  116.01758
_cell_angle_beta   90.01362
_cell_angle_gamma  90.55338
_cell_volume       116.38765
_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
  Rb1 Rb 0.95399 0.05925 0.04137 1.00000
  H1 H 0.88906 0.39071 0.68888 1.00000
  H2 H 0.44549 0.37760 0.37665 1.00000
  H3 H 0.69587 0.05529 0.47911 1.00000
  H4 H 0.45969 0.28876 0.89055 1.00000
  H5 H 0.19028 0.06686 0.52101 1.00000
  H6 H 0.44553 0.66782 0.86491 1.00000
  Ir1 Ir 0.46250 0.34215 0.65233 1.00000
  Au1 Au 0.45768 0.75136 0.48495 1.00000
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