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LaRh

Alexandria ALEX

Alex-ID: agm005432928 · Space group: Cm (#8)

Basic Information

Formula
LaRh
Alex-ID
agm005432928
Elements
2
Sites
6
Space group
Cm (#8)
Crystal system
monoclinic
Volume
147.53
ų
Cell a
5.7926
Å
Cell b
5.7926
Å
Cell c
7.4346
Å
α angle
69.83
°
β angle
69.83
°
γ angle
39.46
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LaRh
La
3.00 · 50.0%
Rh
3.00 · 50.0%

Energy & Stability

Energy above hull
0.1355
eV/atom
Formation energy
-0.6447
eV/atom
Corrected total energy
-40.7048
eV
Raw total energy
-40.7048
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1843
eV
DOS at Fermi level
3.0069
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB_30_spg8

Decomposition

LaRh

Computed at

2023-03-21 19:05:05.199381

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: agm005432928).

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 agm005432928
data_agm005432928
_cell_length_a     5.79256
_cell_length_b     5.79256
_cell_length_c     7.43463
_cell_angle_alpha  69.83050
_cell_angle_beta   69.83050
_cell_angle_gamma  39.46127
_cell_volume       147.52592
_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
  La1 La 0.07163 0.07163 0.00336 1.00000
  La2 La 0.42257 0.42257 0.69881 1.00000
  La3 La 0.23566 0.23566 0.35849 1.00000
  Rh1 Rh 0.69363 0.69363 0.69618 1.00000
  Rh2 Rh 0.94649 0.94649 0.38806 1.00000
  Rh3 Rh 0.79669 0.79669 0.02177 1.00000
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