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Li(CeRh)4

Alexandria ALEX

Alex-ID: agm003596743 · Space group: I4/m (#87)

Basic Information

Formula
Li(CeRh)4
Alex-ID
agm003596743
Elements
3
Sites
9
Space group
I4/m (#87)
Crystal system
tetragonal
Volume
201.73
ų
Cell a
5.3506
Å
Cell b
6.6977
Å
Cell c
6.6977
Å
α angle
80.82
°
β angle
66.46
°
γ angle
66.46
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li(CeRh)4
Li
1.00 · 11.1%
Ce
4.00 · 44.4%
Rh
4.00 · 44.4%

Energy & Stability

Energy above hull
0.1682
eV/atom
Formation energy
-0.5391
eV/atom
Corrected total energy
-59.9072
eV
Raw total energy
-59.9072
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
14.2496
Total magnetisation
0.9199
μB

Additional Information

Prototype ID

AB4C4_11_spg87

Decomposition

LiCeRh CeRh

Computed at

2022-04-04 23:08:44.214797

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: agm003596743).

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 agm003596743
data_agm003596743
_cell_length_a     5.35059
_cell_length_b     6.69775
_cell_length_c     6.69775
_cell_angle_alpha  80.81946
_cell_angle_beta   66.45732
_cell_angle_gamma  66.45732
_cell_volume       201.73135
_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
  Ce1 Ce 0.79477 0.62154 0.78892 1.00000
  Ce2 Ce 0.20523 0.37846 0.21108 1.00000
  Ce3 Ce 0.58369 0.21108 0.62154 1.00000
  Ce4 Ce 0.41631 0.78892 0.37846 1.00000
  Rh1 Rh 0.73240 0.35657 0.17864 1.00000
  Rh2 Rh 0.26760 0.64343 0.82136 1.00000
  Rh3 Rh 0.91104 0.82136 0.35657 1.00000
  Rh4 Rh 0.08896 0.17864 0.64343 1.00000
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