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LiCe(GaRh2)2

Alexandria ALEX

Alex-ID: agm045360156 · Space group: R-3m (#166)

Basic Information

Formula
LiCe(GaRh2)2
Alex-ID
agm045360156
Elements
4
Sites
8
Space group
R-3m (#166)
Crystal system
trigonal
Volume
124.16
ų
Cell a
4.3231
Å
Cell b
4.3231
Å
Cell c
8.0654
Å
α angle
74.56
°
β angle
105.44
°
γ angle
120.05
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiCe(GaRh2)2
Li
1.00 · 12.5%
Ce
1.00 · 12.5%
Ga
2.00 · 25.0%
Rh
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0273
eV/atom
Formation energy
-0.6827
eV/atom
Corrected total energy
-48.7736
eV
Raw total energy
-48.7736
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.8106
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D4_43_spg5

Decomposition

Ce2Ga3Rh4 Ce2GaRh5 Li2GaRh LiGa2Rh3

Computed at

2024-12-03 10:03:16

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: agm045360156).

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 agm045360156
data_agm045360156
_cell_length_a     4.32309
_cell_length_b     4.32309
_cell_length_c     8.06539
_cell_angle_alpha  74.55572
_cell_angle_beta   105.44428
_cell_angle_gamma  120.05013
_cell_volume       124.15589
_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 0.50000 0.50000 0.50000 1.00000
  Ce1 Ce 0.00000 0.00000 0.00000 1.00000
  Ga1 Ga 0.76328 0.23672 0.28822 1.00000
  Ga2 Ga 0.23672 0.76328 0.71178 1.00000
  Rh1 Rh 0.39004 0.60996 0.16736 1.00000
  Rh2 Rh 0.87355 0.12645 0.62253 1.00000
  Rh3 Rh 0.12645 0.87355 0.37747 1.00000
  Rh4 Rh 0.60996 0.39004 0.83264 1.00000
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