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LiH6Rh

Alexandria ALEX

Alex-ID: agm079355677 · Space group: Cm (#8)

Basic Information

Formula
LiH6Rh
Alex-ID
agm079355677
Elements
3
Sites
8
Space group
Cm (#8)
Crystal system
monoclinic
Volume
73.77
ų
Cell a
3.0930
Å
Cell b
5.3198
Å
Cell c
4.7513
Å
α angle
80.94
°
β angle
90.00
°
γ angle
106.94
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiH6Rh
Li
1.00 · 12.5%
H
6.00 · 75.0%
Rh
1.00 · 12.5%

Energy & Stability

Energy above hull
0.0488
eV/atom
Formation energy
-0.2090
eV/atom
Corrected total energy
-30.3756
eV
Raw total energy
-30.3756
eV

Electronic Structure

Indirect band gap
1.7596
eV
Direct band gap
1.7845
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC6_236_spg2

Decomposition

LiH3Rh H2

Computed at

2025-06-26 17:05:56

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: agm079355677).

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 agm079355677
data_agm079355677
_cell_length_a     3.09300
_cell_length_b     5.31983
_cell_length_c     4.75128
_cell_angle_alpha  80.94314
_cell_angle_beta   89.99621
_cell_angle_gamma  106.94121
_cell_volume       73.76630
_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 0.04789 0.09613 0.34057 1.00000
  H1 H 0.69508 0.38973 0.48301 1.00000
  H2 H 0.47839 0.95742 0.66999 1.00000
  H3 H 0.73202 0.46374 0.03726 1.00000
  H4 H 0.15652 0.31289 0.67931 1.00000
  H5 H 0.77800 0.55511 0.86931 1.00000
  H6 H 0.50050 0.00165 0.11380 1.00000
  Rh1 Rh 0.61160 0.22332 0.80675 1.00000
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