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Li4H7Rh

Alexandria ALEX

Alex-ID: agm003666596 · Space group: C2/m (#12)

Basic Information

Formula
Li4H7Rh
Alex-ID
agm003666596
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
107.53
ų
Cell a
3.2138
Å
Cell b
6.3002
Å
Cell c
6.0142
Å
α angle
68.56
°
β angle
74.50
°
γ angle
75.22
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li4H7Rh
Li
4.00 · 33.3%
H
7.00 · 58.3%
Rh
1.00 · 8.3%

Energy & Stability

Energy above hull
0.1078
eV/atom
Formation energy
-0.3820
eV/atom
Corrected total energy
-42.2683
eV
Raw total energy
-42.2683
eV

Electronic Structure

Indirect band gap
0.0769
eV
Direct band gap
0.1249
eV
DOS at Fermi level
0.6343
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C7_113_spg12

Decomposition

LiH Li3H6Rh

Computed at

2023-03-25 22:54:29.318166

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: agm003666596).

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 agm003666596
data_agm003666596
_cell_length_a     3.21382
_cell_length_b     6.30020
_cell_length_c     6.01421
_cell_angle_alpha  68.55824
_cell_angle_beta   74.50313
_cell_angle_gamma  75.22302
_cell_volume       107.53067
_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 0.49677 0.31551 0.69094 1.00000
  Li2 Li 0.50323 0.68449 0.30906 1.00000
  Li3 Li 0.75327 0.75421 0.73925 1.00000
  Li4 Li 0.24673 0.24579 0.26075 1.00000
  H1 H 0.87406 0.95028 0.30161 1.00000
  H2 H 0.12594 0.04972 0.69839 1.00000
  H3 H 0.11789 0.71359 0.05063 1.00000
  H4 H 0.88211 0.28641 0.94937 1.00000
  H5 H 0.36625 0.62882 0.63869 1.00000
  H6 H 0.50000 0.00000 0.00000 1.00000
  H7 H 0.63375 0.37118 0.36131 1.00000
  Rh1 Rh 0.00000 0.00000 0.00000 1.00000
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