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Li2H6RhAu

Alexandria ALEX

Alex-ID: agm007155871 · Space group: P1 (#1)

Basic Information

Formula
Li2H6RhAu
Alex-ID
agm007155871
Elements
4
Sites
10
Space group
P1 (#1)
Crystal system
triclinic
Volume
93.24
ų
Cell a
4.8340
Å
Cell b
4.9448
Å
Cell c
5.1197
Å
α angle
86.15
°
β angle
63.67
°
γ angle
60.14
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li2H6RhAu
Li
2.00 · 20.0%
H
6.00 · 60.0%
Rh
1.00 · 10.0%
Au
1.00 · 10.0%

Energy & Stability

Energy above hull
0.0538
eV/atom
Formation energy
-0.3011
eV/atom
Corrected total energy
-36.9060
eV
Raw total energy
-36.9060
eV

Electronic Structure

Indirect band gap
0.7397
eV
Direct band gap
2.0022
eV
DOS at Fermi level
-0.0159
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D6_2141_spg12

Decomposition

Li3H6Rh H6Au LiAu5 LiH3Rh

Computed at

2024-01-28 01:50:58.704786

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: agm007155871).

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 agm007155871
data_agm007155871
_cell_length_a     4.83396
_cell_length_b     4.94479
_cell_length_c     5.11971
_cell_angle_alpha  86.15104
_cell_angle_beta   63.67026
_cell_angle_gamma  60.13935
_cell_volume       93.24070
_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
  Li1 Li 0.59850 0.70227 0.09574 1.00000
  Li2 Li 0.63156 0.14033 0.67050 1.00000
  H1 H 0.37004 0.89980 0.82858 1.00000
  H2 H 0.79235 0.36651 0.31752 1.00000
  H3 H 0.88008 0.26786 0.82891 1.00000
  H4 H 0.08896 0.80492 0.30473 1.00000
  H5 H 0.00931 0.77755 0.83060 1.00000
  H6 H 0.52314 0.09010 0.30797 1.00000
  Rh1 Rh 0.94453 0.03664 0.06397 1.00000
  Au1 Au 0.16153 0.41403 0.25149 1.00000
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