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Li12CuRh6

Alexandria ALEX

Alex-ID: agm006118728 · Space group: R-3m (#166)

Basic Information

Formula
Li12CuRh6
Alex-ID
agm006118728
Elements
3
Sites
19
Space group
R-3m (#166)
Crystal system
trigonal
Volume
262.55
ų
Cell a
6.5067
Å
Cell b
6.5067
Å
Cell c
6.5067
Å
α angle
99.55
°
β angle
99.55
°
γ angle
99.55
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li12CuRh6
Li
12.00 · 63.2%
Cu
1.00 · 5.3%
Rh
6.00 · 31.6%

Energy & Stability

Energy above hull
0.1102
eV/atom
Formation energy
-0.0335
eV/atom
Corrected total energy
-71.8715
eV
Raw total energy
-71.8715
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
12.8210
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

AB6C12_25_spg166

Decomposition

Li2Rh Li6CuRh5 Li

Computed at

2023-08-25 22:26:54.026759

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: agm006118728).

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 agm006118728
data_agm006118728
_cell_length_a     6.50672
_cell_length_b     6.50672
_cell_length_c     6.50672
_cell_angle_alpha  99.54868
_cell_angle_beta   99.54869
_cell_angle_gamma  99.54868
_cell_volume       262.54619
_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 0.57435 0.18220 0.57432 1.00000
  Li2 Li 0.18220 0.57432 0.57435 1.00000
  Li3 Li 0.57432 0.57435 0.18220 1.00000
  Li4 Li 0.42565 0.81780 0.42568 1.00000
  Li5 Li 0.81780 0.42568 0.42565 1.00000
  Li6 Li 0.42568 0.42565 0.81780 1.00000
  Li7 Li 0.25433 0.00004 0.74568 1.00000
  Li8 Li 0.25432 0.74567 0.99996 1.00000
  Li9 Li 0.99996 0.25432 0.74567 1.00000
  Li10 Li 0.74567 0.99996 0.25432 1.00000
  Li11 Li 0.74568 0.25433 0.00004 1.00000
  Li12 Li 0.00004 0.74568 0.25433 1.00000
  Cu1 Cu 0.00000 0.00000 0.00000 1.00000
  Rh1 Rh 0.14221 0.14223 0.40869 1.00000
  Rh2 Rh 0.85777 0.59131 0.85779 1.00000
  Rh3 Rh 0.59131 0.85779 0.85777 1.00000
  Rh4 Rh 0.85779 0.85777 0.59131 1.00000
  Rh5 Rh 0.14223 0.40869 0.14221 1.00000
  Rh6 Rh 0.40869 0.14221 0.14223 1.00000
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