Navigation

HEAS Data Platform · Materials Science Database

LiFe3Rh4

Alexandria ALEX

Alex-ID: agm017284523 · Space group: I4/mmm (#139)

Alexandria Database API

Basic Information

Formula
LiFe3Rh4
Alex-ID
agm017284523
Elements
3
Sites
8
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
106.97
ų
Cell a
6.6629
Å
Cell b
6.6629
Å
Cell c
6.6629
Å
α angle
142.89
°
β angle
142.89
°
γ angle
53.48
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiFe3Rh4
Li
1.00 · 12.5%
Fe
3.00 · 37.5%
Rh
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.1233
eV/atom
Corrected total energy
-57.6940
eV
Raw total energy
-57.6940
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0029
eV
DOS at Fermi level
3.7009
Total magnetisation
13.2838
μB

Additional Information

Prototype ID

AB3C4_344_spg139

Decomposition

LiFe3Rh4

Computed at

2024-12-31 10:25:25

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: agm017284523).

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 agm017284523
data_agm017284523
_cell_length_a     6.66294
_cell_length_b     6.66294
_cell_length_c     6.66294
_cell_angle_alpha  142.89470
_cell_angle_beta   142.89470
_cell_angle_gamma  53.48336
_cell_volume       106.97074
_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 0.50000 0.50000 0.00000 1.00000
  Fe1 Fe 0.00000 0.00000 0.00000 1.00000
  Fe2 Fe 0.74748 0.74748 0.00000 1.00000
  Fe3 Fe 0.25252 0.25252 0.00000 1.00000
  Rh1 Rh 0.87499 0.37499 0.50000 1.00000
  Rh2 Rh 0.12501 0.62501 0.50000 1.00000
  Rh3 Rh 0.62501 0.12501 0.50000 1.00000
  Rh4 Rh 0.37499 0.87499 0.50000 1.00000
Get direct link