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Li2NiRh2

Alexandria ALEX

Alex-ID: agm002929322 · Space group: I4/mmm (#139)

Basic Information

Formula
Li2NiRh2
Alex-ID
agm002929322
Elements
3
Sites
5
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
65.03
ų
Cell a
3.8603
Å
Cell b
3.8603
Å
Cell c
5.1472
Å
α angle
67.98
°
β angle
67.98
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li2NiRh2
Ni
1.00 · 20.0%
Rh
2.00 · 40.0%
Li
2.00 · 40.0%

Energy & Stability

Energy above hull
0.5785
eV/atom
Formation energy
0.4299
eV/atom
Corrected total energy
-22.1650
eV
Raw total energy
-22.1650
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0106
eV
DOS at Fermi level
5.1536
Total magnetisation
1.5951
μB

Additional Information

Prototype ID

AB2C2_5_spg139

Decomposition

Li6NiRh5 LiRh3 Ni

Computed at

2016-12-08 22:50:20

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: agm002929322).

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 agm002929322
data_agm002929322
_cell_length_a     3.86026
_cell_length_b     3.86026
_cell_length_c     5.14719
_cell_angle_alpha  67.97650
_cell_angle_beta   67.97650
_cell_angle_gamma  90.00000
_cell_volume       65.02756
_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
  Ni1 Ni 0.00000 0.00000 0.00000 1.00000
  Rh1 Rh 0.75000 0.25000 0.50000 1.00000
  Rh2 Rh 0.25000 0.75000 0.50000 1.00000
  Li1 Li 0.39890 0.39890 0.20220 1.00000
  Li2 Li 0.60110 0.60110 0.79780 1.00000
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