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LiSc4CuRh2

Alexandria ALEX

Alex-ID: agm045156975 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
LiSc4CuRh2
Alex-ID
agm045156975
Elements
4
Sites
8
Space group
R-3m (#166)
Crystal system
trigonal
Volume
139.44
ų
Cell a
8.0251
Å
Cell b
8.0251
Å
Cell c
8.0251
Å
α angle
33.40
°
β angle
33.40
°
γ angle
33.40
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiSc4CuRh2
Li
1.00 · 12.5%
Sc
4.00 · 50.0%
Cu
1.00 · 12.5%
Rh
2.00 · 25.0%

Energy & Stability

Energy above hull
0.0142
eV/atom
Formation energy
-0.5892
eV/atom
Corrected total energy
-50.8161
eV
Raw total energy
-50.8161
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0128
eV
DOS at Fermi level
5.2009
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D4_450_spg12

Decomposition

LiSc2Rh LiSc4Rh3 ScCu

Computed at

2024-12-19 06:44:07

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: agm045156975).

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 agm045156975
data_agm045156975
_cell_length_a     8.02513
_cell_length_b     8.02513
_cell_length_c     8.02513
_cell_angle_alpha  33.39659
_cell_angle_beta   33.39659
_cell_angle_gamma  33.39659
_cell_volume       139.44103
_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 0.00000 0.00000 0.00000 1.00000
  Sc1 Sc 0.62328 0.62328 0.62328 1.00000
  Sc2 Sc 0.12654 0.12654 0.12654 1.00000
  Sc3 Sc 0.87346 0.87346 0.87346 1.00000
  Sc4 Sc 0.37672 0.37672 0.37672 1.00000
  Cu1 Cu 0.50000 0.50000 0.50000 1.00000
  Rh1 Rh 0.25069 0.25069 0.25069 1.00000
  Rh2 Rh 0.74931 0.74931 0.74931 1.00000
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