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Li6Cu12Rh

Alexandria ALEX

Alex-ID: agm006118724 · Space group: R-3m (#166)

Basic Information

Formula
Li6Cu12Rh
Alex-ID
agm006118724
Elements
3
Sites
19
Space group
R-3m (#166)
Crystal system
trigonal
Volume
248.16
ų
Cell a
6.4146
Å
Cell b
6.4146
Å
Cell c
6.4146
Å
α angle
100.69
°
β angle
100.69
°
γ angle
100.69
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li6Cu12Rh
Li
6.00 · 31.6%
Cu
12.00 · 63.2%
Rh
1.00 · 5.3%

Energy & Stability

Energy above hull
0.0720
eV/atom
Formation energy
0.0215
eV/atom
Corrected total energy
-68.3456
eV
Raw total energy
-68.3456
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.6101
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB6C12_25_spg166

Decomposition

LiCu2 Li6CuRh5 Cu

Computed at

2023-08-25 22:41:10.291079

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: agm006118724).

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 agm006118724
data_agm006118724
_cell_length_a     6.41465
_cell_length_b     6.41465
_cell_length_c     6.41465
_cell_angle_alpha  100.69173
_cell_angle_beta   100.69174
_cell_angle_gamma  100.69174
_cell_volume       248.16310
_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 0.15913 0.15962 0.42172 1.00000
  Li2 Li 0.84038 0.57828 0.84087 1.00000
  Li3 Li 0.57828 0.84087 0.84038 1.00000
  Li4 Li 0.84087 0.84038 0.57828 1.00000
  Li5 Li 0.15962 0.42172 0.15913 1.00000
  Li6 Li 0.42172 0.15913 0.15962 1.00000
  Cu1 Cu 0.59987 0.17930 0.60016 1.00000
  Cu2 Cu 0.17930 0.60016 0.59987 1.00000
  Cu3 Cu 0.60016 0.59987 0.17930 1.00000
  Cu4 Cu 0.40013 0.82070 0.39984 1.00000
  Cu5 Cu 0.82070 0.39984 0.40013 1.00000
  Cu6 Cu 0.39984 0.40013 0.82070 1.00000
  Cu7 Cu 0.26263 0.00022 0.73739 1.00000
  Cu8 Cu 0.26261 0.73737 0.99978 1.00000
  Cu9 Cu 0.99978 0.26261 0.73737 1.00000
  Cu10 Cu 0.73737 0.99978 0.26261 1.00000
  Cu11 Cu 0.73739 0.26263 0.00022 1.00000
  Cu12 Cu 0.00022 0.73739 0.26263 1.00000
  Rh1 Rh 0.00000 0.00000 0.00000 1.00000
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