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Li3(HRh)4

Alexandria ALEX

Alex-ID: agm007272865 · Space group: P-1 (#2)

Basic Information

Formula
Li3(HRh)4
Alex-ID
agm007272865
Elements
3
Sites
11
Space group
P-1 (#2)
Crystal system
triclinic
Volume
112.58
ų
Cell a
4.7465
Å
Cell b
4.8696
Å
Cell c
5.5197
Å
α angle
102.02
°
β angle
92.52
°
γ angle
114.24
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li3(HRh)4
Li
3.00 · 27.3%
H
4.00 · 36.4%
Rh
4.00 · 36.4%

Energy & Stability

Energy above hull
0.1291
eV/atom
Formation energy
-0.2396
eV/atom
Corrected total energy
-50.7423
eV
Raw total energy
-50.7423
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.8611
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B4C4_183_spg2

Decomposition

Li2H3Rh LiRh3 Rh

Computed at

2024-03-05 10:56:02.926746

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: agm007272865).

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 agm007272865
data_agm007272865
_cell_length_a     4.74646
_cell_length_b     4.86965
_cell_length_c     5.51971
_cell_angle_alpha  102.01823
_cell_angle_beta   92.52020
_cell_angle_gamma  114.23792
_cell_volume       112.57892
_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 0.71659 0.97642 0.86829 1.00000
  Li2 Li 0.28341 0.02358 0.13171 1.00000
  Li3 Li 0.00000 0.00000 0.50000 1.00000
  H1 H 0.52252 0.71900 0.17512 1.00000
  H2 H 0.47748 0.28100 0.82488 1.00000
  H3 H 0.14530 0.69772 0.67697 1.00000
  H4 H 0.85470 0.30228 0.32303 1.00000
  Rh1 Rh 0.26809 0.54805 0.38853 1.00000
  Rh2 Rh 0.75954 0.51235 0.11945 1.00000
  Rh3 Rh 0.73191 0.45195 0.61147 1.00000
  Rh4 Rh 0.24046 0.48765 0.88055 1.00000
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