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La(CeRh)3

Alexandria ALEX

Alex-ID: agm005403060 · Space group: Pm-3n (#223)

Basic Information

Formula
La(CeRh)3
Alex-ID
agm005403060
Elements
3
Sites
14
Space group
Pm-3n (#223)
Crystal system
cubic
Volume
420.11
ų
Cell a
7.4895
Å
Cell b
7.4895
Å
Cell c
7.4895
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La(CeRh)3
Rh
6.00 · 42.9%
Ce
6.00 · 42.9%
La
2.00 · 14.3%

Energy & Stability

Energy above hull
0.5722
eV/atom
Formation energy
-0.1196
eV/atom
Corrected total energy
-91.2413
eV
Raw total energy
-91.2413
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
38.6031
Total magnetisation
4.5444
μB

Additional Information

Prototype ID

AB3C3_138_spg223

Decomposition

La7Rh3 CeRh Ce

Computed at

2022-10-06 05:08:27

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: agm005403060).

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 agm005403060
data_agm005403060
_cell_length_a     7.48954
_cell_length_b     7.48954
_cell_length_c     7.48954
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       420.11221
_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
  Rh1 Rh 0.25000 0.00000 0.50000 1.00000
  Rh2 Rh 0.00000 0.50000 0.25000 1.00000
  Rh3 Rh 0.50000 0.75000 0.00000 1.00000
  Rh4 Rh 0.75000 0.00000 0.50000 1.00000
  Rh5 Rh 0.00000 0.50000 0.75000 1.00000
  Rh6 Rh 0.50000 0.25000 0.00000 1.00000
  Ce1 Ce 0.00000 0.25000 0.50000 1.00000
  Ce2 Ce 0.00000 0.75000 0.50000 1.00000
  Ce3 Ce 0.50000 0.00000 0.75000 1.00000
  Ce4 Ce 0.75000 0.50000 0.00000 1.00000
  Ce5 Ce 0.50000 0.00000 0.25000 1.00000
  Ce6 Ce 0.25000 0.50000 0.00000 1.00000
  La1 La 0.50000 0.50000 0.50000 1.00000
  La2 La 0.00000 0.00000 0.00000 1.00000
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