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LiAl3Rh2

Alexandria ALEX

Alex-ID: agm005679668 · Space group: P6/mmm (#191)

Basic Information

Formula
LiAl3Rh2
Alex-ID
agm005679668
Elements
3
Sites
6
Space group
P6/mmm (#191)
Crystal system
hexagonal
Volume
104.61
ų
Cell a
3.8054
Å
Cell b
5.6342
Å
Cell c
5.6342
Å
α angle
120.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiAl3Rh2
Li
1.00 · 16.7%
Al
3.00 · 50.0%
Rh
2.00 · 33.3%

Energy & Stability

Energy above hull
0.4339
eV/atom
Formation energy
-0.4064
eV/atom
Corrected total energy
-30.2916
eV
Raw total energy
-30.2916
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.0480
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_658_spg191

Decomposition

LiAl4Rh3 LiAl2Rh

Computed at

2023-08-22 10:05:50.065698

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: agm005679668).

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 agm005679668
data_agm005679668
_cell_length_a     3.80544
_cell_length_b     5.63415
_cell_length_c     5.63415
_cell_angle_alpha  120.00001
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       104.61466
_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
  Al1 Al 0.00000 0.50000 0.00000 1.00000
  Al2 Al 0.00000 0.50000 0.50000 1.00000
  Al3 Al 0.00000 0.00000 0.50000 1.00000
  Rh1 Rh 0.50000 0.33333 0.66667 1.00000
  Rh2 Rh 0.50000 0.66667 0.33333 1.00000
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