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Li4Cu3Rh2

Alexandria ALEX

Alex-ID: agm005654288 · Space group: C2/m (#12)

Basic Information

Formula
Li4Cu3Rh2
Alex-ID
agm005654288
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
118.89
ų
Cell a
2.6630
Å
Cell b
5.8210
Å
Cell c
8.8615
Å
α angle
62.91
°
β angle
81.36
°
γ angle
76.78
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li4Cu3Rh2
Li
4.00 · 44.4%
Cu
3.00 · 33.3%
Rh
2.00 · 22.2%

Energy & Stability

Energy above hull
0.0593
eV/atom
Formation energy
-0.0595
eV/atom
Corrected total energy
-35.3732
eV
Raw total energy
-35.3732
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0037
eV
DOS at Fermi level
5.0525
Total magnetisation
0.2845
μB

Additional Information

Prototype ID

A2B3C4_687_spg12

Decomposition

LiCu2 Li6CuRh5 Li6Cu7

Computed at

2023-06-27 09:40:16.244887

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: agm005654288).

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 agm005654288
data_agm005654288
_cell_length_a     2.66296
_cell_length_b     5.82105
_cell_length_c     8.86154
_cell_angle_alpha  62.91367
_cell_angle_beta   81.35837
_cell_angle_gamma  76.77736
_cell_volume       118.88793
_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 0.66723 0.55373 0.11181 1.00000
  Li2 Li 0.00878 0.32627 0.65617 1.00000
  Li3 Li 0.99122 0.67373 0.34383 1.00000
  Li4 Li 0.33277 0.44627 0.88819 1.00000
  Cu1 Cu 0.32359 0.78907 0.56375 1.00000
  Cu2 Cu 0.00000 0.00000 0.00000 1.00000
  Cu3 Cu 0.67641 0.21093 0.43625 1.00000
  Rh1 Rh 0.33850 0.10669 0.21630 1.00000
  Rh2 Rh 0.66150 0.89331 0.78370 1.00000
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