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LiRh2

Alexandria ALEX

Alex-ID: agm005541379 · Space group: Cmcm (#63)

Basic Information

Formula
LiRh2
Alex-ID
agm005541379
Elements
2
Sites
6
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
80.40
ų
Cell a
4.4140
Å
Cell b
4.7001
Å
Cell c
4.5325
Å
α angle
121.23
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiRh2
Li
2.00 · 33.3%
Rh
4.00 · 66.7%

Energy & Stability

Energy above hull
0.0871
eV/atom
Formation energy
-0.0654
eV/atom
Corrected total energy
-33.6257
eV
Raw total energy
-33.6257
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0200
eV
DOS at Fermi level
5.5644
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2_84_spg63

Decomposition

LiRh3 LiRh

Computed at

2023-05-28 12:09:14.256033

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: agm005541379).

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 agm005541379
data_agm005541379
_cell_length_a     4.41396
_cell_length_b     4.70013
_cell_length_c     4.53248
_cell_angle_alpha  121.23196
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       80.40414
_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 0.10305 0.66525 0.49998 1.00000
  Li2 Li 0.60305 0.33475 0.50002 1.00000
  Rh1 Rh 0.60361 0.66433 0.16542 1.00000
  Rh2 Rh 0.10361 0.33567 0.83458 1.00000
  Rh3 Rh 0.60361 0.99890 0.83459 1.00000
  Rh4 Rh 0.10361 0.00110 0.16541 1.00000
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