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LiAl3Rh4

Alexandria ALEX

Alex-ID: agm005993640 · Space group: I4/mmm (#139)

Alexandria Database API

Basic Information

Formula
LiAl3Rh4
Alex-ID
agm005993640
Elements
3
Sites
8
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
105.88
ų
Cell a
4.2180
Å
Cell b
4.2180
Å
Cell c
6.6556
Å
α angle
108.45
°
β angle
108.47
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiAl3Rh4
Rh
4.00 · 50.0%
Al
3.00 · 37.5%
Li
1.00 · 12.5%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.9432
eV/atom
Corrected total energy
-50.1015
eV
Raw total energy
-50.1015
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0138
eV
DOS at Fermi level
2.5776
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4_344_spg139

Decomposition

LiAl3Rh4

Computed at

2023-09-28 21:53:40.133460

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: agm005993640).

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 agm005993640
data_agm005993640
_cell_length_a     4.21799
_cell_length_b     4.21800
_cell_length_c     6.65556
_cell_angle_alpha  108.44623
_cell_angle_beta   108.47421
_cell_angle_gamma  90.00000
_cell_volume       105.87612
_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 0.37455 0.37464 0.74910 1.00000
  Rh2 Rh 0.62545 0.62536 0.25090 1.00000
  Rh3 Rh 0.12545 0.12548 0.25090 1.00000
  Rh4 Rh 0.87455 0.87452 0.74910 1.00000
  Al1 Al 0.00000 0.50000 0.00000 1.00000
  Al2 Al 0.74604 0.24604 0.49208 1.00000
  Al3 Al 0.25396 0.75396 0.50792 1.00000
  Li1 Li 0.50000 0.00000 0.00000 1.00000
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