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Li4Cu2Rh3

Alexandria ALEX

Alex-ID: agm005666121 · Space group: Fddd (#70)

Basic Information

Formula
Li4Cu2Rh3
Alex-ID
agm005666121
Elements
3
Sites
18
Space group
Fddd (#70)
Crystal system
orthorhombic
Volume
248.05
ų
Cell a
4.9342
Å
Cell b
5.1511
Å
Cell c
11.3879
Å
α angle
84.04
°
β angle
77.49
°
γ angle
61.38
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li4Cu2Rh3
Li
8.00 · 44.4%
Cu
4.00 · 22.2%
Rh
6.00 · 33.3%

Energy & Stability

Energy above hull
0.1457
eV/atom
Formation energy
-0.0124
eV/atom
Corrected total energy
-76.2818
eV
Raw total energy
-76.2818
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.1389
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C4_685_spg70

Decomposition

LiCu2 Li6CuRh5 Cu

Computed at

2023-06-27 09:40:55.273047

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: agm005666121).

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 agm005666121
data_agm005666121
_cell_length_a     4.93417
_cell_length_b     5.15109
_cell_length_c     11.38788
_cell_angle_alpha  84.04432
_cell_angle_beta   77.48816
_cell_angle_gamma  61.38352
_cell_volume       248.04761
_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 0.05061 0.28137 0.80609 1.00000
  Li2 Li 0.14330 0.71863 0.80609 1.00000
  Li3 Li 0.66802 0.28137 0.19391 1.00000
  Li4 Li 0.61193 0.78137 0.30609 1.00000
  Li5 Li 0.69939 0.21863 0.69391 1.00000
  Li6 Li 0.13807 0.71863 0.19391 1.00000
  Li7 Li 0.08198 0.21863 0.30609 1.00000
  Li8 Li 0.60670 0.78137 0.69391 1.00000
  Cu1 Cu 0.19800 0.50000 0.60401 1.00000
  Cu2 Cu 0.30200 0.50000 0.39599 1.00000
  Cu3 Cu 0.55200 0.00000 0.89599 1.00000
  Cu4 Cu 0.44800 1.00000 0.10401 1.00000
  Rh1 Rh 0.23070 0.00000 0.53861 1.00000
  Rh2 Rh 0.98070 0.50000 0.03861 1.00000
  Rh3 Rh 0.51930 0.50000 0.96139 1.00000
  Rh4 Rh 0.00000 0.00000 0.00000 1.00000
  Rh5 Rh 0.75000 0.50000 0.50000 1.00000
  Rh6 Rh 0.76930 1.00000 0.46139 1.00000
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