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Li3Ni2Rh

Alexandria ALEX

Alex-ID: agm005698264 · Space group: I4_1/amd (#141)

Basic Information

Formula
Li3Ni2Rh
Alex-ID
agm005698264
Elements
3
Sites
12
Space group
I4_1/amd (#141)
Crystal system
tetragonal
Volume
146.18
ų
Cell a
4.2445
Å
Cell b
4.2445
Å
Cell c
8.6603
Å
α angle
104.41
°
β angle
104.41
°
γ angle
89.09
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li3Ni2Rh
Li
6.00 · 50.0%
Ni
4.00 · 33.3%
Rh
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0186
eV/atom
Formation energy
-0.0866
eV/atom
Corrected total energy
-50.3610
eV
Raw total energy
-50.3610
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0006
eV
DOS at Fermi level
11.3368
Total magnetisation
0.4883
μB

Additional Information

Prototype ID

AB2C3_1415_spg15

Decomposition

Li6NiRh5 LiNi

Computed at

2023-08-22 09:24:09.257818

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: agm005698264).

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 agm005698264
data_agm005698264
_cell_length_a     4.24450
_cell_length_b     4.24450
_cell_length_c     8.66027
_cell_angle_alpha  104.41434
_cell_angle_beta   104.41434
_cell_angle_gamma  89.08633
_cell_volume       146.17699
_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 0.20669 0.45681 0.41289 1.00000
  Li2 Li 0.54319 0.79331 0.08711 1.00000
  Li3 Li 0.79331 0.54319 0.58711 1.00000
  Li4 Li 0.45681 0.20669 0.91289 1.00000
  Li5 Li 0.62532 0.37468 0.25000 1.00000
  Li6 Li 0.37468 0.62532 0.75000 1.00000
  Ni1 Ni 0.03620 0.28597 0.07182 1.00000
  Ni2 Ni 0.71403 0.96380 0.42818 1.00000
  Ni3 Ni 0.96380 0.71403 0.92818 1.00000
  Ni4 Ni 0.28597 0.03620 0.57182 1.00000
  Rh1 Rh 0.12482 0.87518 0.25000 1.00000
  Rh2 Rh 0.87518 0.12482 0.75000 1.00000
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