Navigation

HEAS Data Platform · Materials Science Database

Li5Rh4

Alexandria ALEX

Alex-ID: agm005504048 · Space group: I4/mmm (#139)

Basic Information

Formula
Li5Rh4
Alex-ID
agm005504048
Elements
2
Sites
9
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
122.92
ų
Cell a
6.7954
Å
Cell b
6.7954
Å
Cell c
6.7954
Å
α angle
92.39
°
β angle
92.39
°
γ angle
156.41
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li5Rh4
Li
5.00 · 55.6%
Rh
4.00 · 44.4%

Energy & Stability

Energy above hull
0.1391
eV/atom
Formation energy
-0.0317
eV/atom
Corrected total energy
-39.2601
eV
Raw total energy
-39.2601
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
9.2919
Total magnetisation
0.0011
μB

Additional Information

Prototype ID

A4B5_12_spg139

Decomposition

Li2Rh LiRh

Computed at

2023-03-19 13:28:29.576565

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: agm005504048).

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 agm005504048
data_agm005504048
_cell_length_a     6.79542
_cell_length_b     6.79542
_cell_length_c     6.79542
_cell_angle_alpha  92.39425
_cell_angle_beta   92.39425
_cell_angle_gamma  156.41238
_cell_volume       122.91565
_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 0.00000 0.00000 0.00000 1.00000
  Li2 Li 0.32822 0.67178 0.00000 1.00000
  Li3 Li 0.67178 0.32822 0.00000 1.00000
  Li4 Li 0.67178 0.67178 0.34356 1.00000
  Li5 Li 0.32822 0.32822 0.65644 1.00000
  Rh1 Rh 0.32919 0.00000 0.32919 1.00000
  Rh2 Rh 0.67081 0.00000 0.67081 1.00000
  Rh3 Rh 0.00000 0.67081 0.67081 1.00000
  Rh4 Rh 0.00000 0.32919 0.32919 1.00000
Get direct link