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Li2Cu3Rh2

Alexandria ALEX

Alex-ID: agm010064579 · Space group: C2/m (#12)

Basic Information

Formula
Li2Cu3Rh2
Alex-ID
agm010064579
Elements
3
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
89.10
ų
Cell a
4.9681
Å
Cell b
4.9681
Å
Cell c
4.6838
Å
α angle
82.25
°
β angle
82.25
°
γ angle
51.22
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li2Cu3Rh2
Li
2.00 · 28.6%
Cu
3.00 · 42.9%
Rh
2.00 · 28.6%

Energy & Stability

Energy above hull
0.0960
eV/atom
Formation energy
-0.0171
eV/atom
Corrected total energy
-31.1302
eV
Raw total energy
-31.1302
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.0478
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C3_523_spg12

Decomposition

Li6CuRh5 LiRh3 Cu

Computed at

2024-03-28 13:43:24

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: agm010064579).

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 agm010064579
data_agm010064579
_cell_length_a     4.96811
_cell_length_b     4.96811
_cell_length_c     4.68382
_cell_angle_alpha  82.24689
_cell_angle_beta   82.24689
_cell_angle_gamma  51.21653
_cell_volume       89.10328
_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 0.86226 0.86226 0.08743 1.00000
  Li2 Li 0.13774 0.13774 0.91257 1.00000
  Cu1 Cu 0.72433 0.72433 0.65953 1.00000
  Cu2 Cu 0.00000 0.00000 0.50000 1.00000
  Cu3 Cu 0.27567 0.27567 0.34047 1.00000
  Rh1 Rh 0.43069 0.43069 0.77647 1.00000
  Rh2 Rh 0.56931 0.56931 0.22353 1.00000
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