Navigation

HEAS Data Platform · Materials Science Database

Li16Cu7Rh6

Alexandria ALEX

Alex-ID: agm008652252 · Space group: Fm-3m (#225)

Alexandria Database API

Basic Information

Formula
Li16Cu7Rh6
Alex-ID
agm008652252
Elements
3
Sites
29
Space group
Fm-3m (#225)
Crystal system
cubic
Volume
396.71
ų
Cell a
8.2476
Å
Cell b
8.2476
Å
Cell c
8.2476
Å
α angle
60.00
°
β angle
60.00
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li16Cu7Rh6
Li
16.00 · 55.2%
Cu
7.00 · 24.1%
Rh
6.00 · 20.7%

Energy & Stability

Energy above hull
0.1171
eV/atom
Formation energy
0.0056
eV/atom
Corrected total energy
-103.6857
eV
Raw total energy
-103.6857
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
15.6061
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A6B7C16_0_spg225

Decomposition

Li4CuRh Li6CuRh5 Li6Cu7

Computed at

2024-07-10 07:32:06.644533

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: agm008652252).

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 agm008652252
data_agm008652252
_cell_length_a     8.24762
_cell_length_b     8.24762
_cell_length_c     8.24762
_cell_angle_alpha  60.00000
_cell_angle_beta   60.00000
_cell_angle_gamma  60.00000
_cell_volume       396.70785
_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 0.09815 0.63395 0.63395 1.00000
  Li2 Li 0.63395 0.63395 0.09815 1.00000
  Li3 Li 0.63395 0.63395 0.63395 1.00000
  Li4 Li 0.63395 0.09815 0.63395 1.00000
  Li5 Li 0.36605 0.36605 0.90185 1.00000
  Li6 Li 0.90185 0.36605 0.36605 1.00000
  Li7 Li 0.36605 0.36605 0.36605 1.00000
  Li8 Li 0.36605 0.90185 0.36605 1.00000
  Li9 Li 0.34134 0.88622 0.88622 1.00000
  Li10 Li 0.88622 0.88622 0.34134 1.00000
  Li11 Li 0.88622 0.88622 0.88622 1.00000
  Li12 Li 0.88622 0.34134 0.88622 1.00000
  Li13 Li 0.11378 0.11378 0.65866 1.00000
  Li14 Li 0.65866 0.11378 0.11378 1.00000
  Li15 Li 0.11378 0.11378 0.11378 1.00000
  Li16 Li 0.11378 0.65866 0.11378 1.00000
  Cu1 Cu 0.50000 0.50000 0.50000 1.00000
  Cu2 Cu 0.00000 0.00000 0.50000 1.00000
  Cu3 Cu 0.50000 0.50000 0.00000 1.00000
  Cu4 Cu 0.00000 0.50000 0.50000 1.00000
  Cu5 Cu 0.50000 0.00000 0.00000 1.00000
  Cu6 Cu 0.00000 0.50000 0.00000 1.00000
  Cu7 Cu 0.50000 0.00000 0.50000 1.00000
  Rh1 Rh 0.26688 0.26688 0.73312 1.00000
  Rh2 Rh 0.73312 0.73312 0.26688 1.00000
  Rh3 Rh 0.26688 0.73312 0.73312 1.00000
  Rh4 Rh 0.73312 0.26688 0.26688 1.00000
  Rh5 Rh 0.26688 0.73312 0.26688 1.00000
  Rh6 Rh 0.73312 0.26688 0.73312 1.00000
Get direct link