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Li2Ce2Rh3

Alexandria ALEX

Alex-ID: agm009014338 · Space group: Cmmm (#65)

Basic Information

Formula
Li2Ce2Rh3
Alex-ID
agm009014338
Elements
3
Sites
7
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
130.89
ų
Cell a
11.7167
Å
Cell b
11.7167
Å
Cell c
3.2955
Å
α angle
90.00
°
β angle
90.00
°
γ angle
163.18
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li2Ce2Rh3
Li
2.00 · 28.6%
Ce
2.00 · 28.6%
Rh
3.00 · 42.9%

Energy & Stability

Energy above hull
0.1488
eV/atom
Formation energy
-0.4414
eV/atom
Corrected total energy
-40.8393
eV
Raw total energy
-40.8393
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0172
eV
DOS at Fermi level
5.7164
Total magnetisation
0.4205
μB

Additional Information

Prototype ID

A2B2C3_51_spg65

Decomposition

LiCeRh2 LiCeRh

Computed at

2024-03-06 14:46:53.560552

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: agm009014338).

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 agm009014338
data_agm009014338
_cell_length_a     11.71665
_cell_length_b     11.71665
_cell_length_c     3.29545
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  163.18242
_cell_volume       130.89083
_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 0.29076 0.70924 0.00000 1.00000
  Li2 Li 0.70924 0.29076 0.00000 1.00000
  Ce1 Ce 0.42001 0.57999 0.00000 1.00000
  Ce2 Ce 0.57999 0.42001 0.00000 1.00000
  Rh1 Rh 0.14940 0.85060 0.50000 1.00000
  Rh2 Rh 0.00000 0.00000 0.50000 1.00000
  Rh3 Rh 0.85060 0.14940 0.50000 1.00000
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