Navigation

HEAS Data Platform · Materials Science Database

Li2CeSnRh4

Alexandria ALEX

Alex-ID: agm042701232 · Space group: R-3m (#166)

Basic Information

Formula
Li2CeSnRh4
Alex-ID
agm042701232
Elements
4
Sites
8
Space group
R-3m (#166)
Crystal system
trigonal
Volume
126.70
ų
Cell a
4.4794
Å
Cell b
4.4794
Å
Cell c
7.7328
Å
α angle
73.23
°
β angle
106.77
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li2CeSnRh4
Li
2.00 · 25.0%
Ce
1.00 · 12.5%
Sn
1.00 · 12.5%
Rh
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0126
eV/atom
Formation energy
-0.5847
eV/atom
Corrected total energy
-47.8478
eV
Raw total energy
-47.8478
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1695
eV
DOS at Fermi level
2.5168
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D4_43_spg5

Decomposition

LiCeRh2 LiSnRh2

Computed at

2024-12-03 09:42:44

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: agm042701232).

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 agm042701232
data_agm042701232
_cell_length_a     4.47941
_cell_length_b     4.47941
_cell_length_c     7.73281
_cell_angle_alpha  73.23072
_cell_angle_beta   106.76928
_cell_angle_gamma  120.00025
_cell_volume       126.69543
_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 0.24522 0.75478 0.23755 1.00000
  Li2 Li 0.75478 0.24522 0.76245 1.00000
  Ce1 Ce 0.00000 0.00000 0.50000 1.00000
  Sn1 Sn 0.50000 0.50000 0.00000 1.00000
  Rh1 Rh 0.62170 0.37830 0.36936 1.00000
  Rh2 Rh 0.12586 0.87414 0.87635 1.00000
  Rh3 Rh 0.87414 0.12586 0.12365 1.00000
  Rh4 Rh 0.37830 0.62170 0.63064 1.00000
Get direct link