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Li5H5Rh2

Alexandria ALEX

Alex-ID: agm003374055 · Space group: C2/m (#12)

Basic Information

Formula
Li5H5Rh2
Alex-ID
agm003374055
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
109.25
ų
Cell a
2.9843
Å
Cell b
4.8969
Å
Cell c
7.8517
Å
α angle
88.48
°
β angle
90.00
°
γ angle
107.74
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li5H5Rh2
Li
5.00 · 41.7%
H
5.00 · 41.7%
Rh
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0306
eV/atom
Formation energy
-0.4206
eV/atom
Corrected total energy
-45.5185
eV
Raw total energy
-45.5185
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0248
eV
DOS at Fermi level
2.3106
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B5C5_68_spg12

Decomposition

Li3H4Rh Li4H4Rh LiRh

Computed at

2022-02-08 18:08:29.911214

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: agm003374055).

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 agm003374055
data_agm003374055
_cell_length_a     2.98430
_cell_length_b     4.89692
_cell_length_c     7.85171
_cell_angle_alpha  88.48060
_cell_angle_beta   90.00000
_cell_angle_gamma  107.74084
_cell_volume       109.24504
_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 0.50000 0.00000 0.50000 1.00000
  Li2 Li 0.63871 0.27742 0.94877 1.00000
  Li3 Li 0.77694 0.55388 0.32909 1.00000
  Li4 Li 0.22306 0.44612 0.67091 1.00000
  Li5 Li 0.36129 0.72258 0.05123 1.00000
  H1 H 0.14551 0.29101 0.40480 1.00000
  H2 H 0.54359 0.08718 0.73712 1.00000
  H3 H 0.45641 0.91282 0.26288 1.00000
  H4 H 0.85449 0.70899 0.59520 1.00000
  H5 H 0.00000 0.00000 0.00000 1.00000
  Rh1 Rh 0.94138 0.88275 0.78330 1.00000
  Rh2 Rh 0.05862 0.11725 0.21670 1.00000
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