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Li(NiRh3)2

Alexandria ALEX

Alex-ID: agm005708246 · Space group: C2/c (#15)

Basic Information

Formula
Li(NiRh3)2
Alex-ID
agm005708246
Elements
3
Sites
18
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
239.57
ų
Cell a
9.7496
Å
Cell b
9.7496
Å
Cell c
12.9048
Å
α angle
28.32
°
β angle
28.32
°
γ angle
27.54
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li(NiRh3)2
Li
2.00 · 11.1%
Ni
4.00 · 22.2%
Rh
12.00 · 66.7%

Energy & Stability

Energy above hull
0.0591
eV/atom
Formation energy
-0.0015
eV/atom
Corrected total energy
-115.2082
eV
Raw total energy
-115.2082
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0009
eV
DOS at Fermi level
29.1049
Total magnetisation
1.9441
μB

Additional Information

Prototype ID

AB2C6_2205_spg15

Decomposition

LiRh3 Rh Ni

Computed at

2023-07-08 15:24:29.065584

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: agm005708246).

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 agm005708246
data_agm005708246
_cell_length_a     9.74961
_cell_length_b     9.74961
_cell_length_c     12.90478
_cell_angle_alpha  28.31634
_cell_angle_beta   28.31634
_cell_angle_gamma  27.53512
_cell_volume       239.56501
_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 0.16707 0.83293 0.25000 1.00000
  Li2 Li 0.83293 0.16707 0.75000 1.00000
  Ni1 Ni 0.83818 0.50176 0.35701 1.00000
  Ni2 Ni 0.49824 0.16182 0.14299 1.00000
  Ni3 Ni 0.16182 0.49824 0.64299 1.00000
  Ni4 Ni 0.50176 0.83818 0.85701 1.00000
  Rh1 Rh 0.50325 0.83137 0.52519 1.00000
  Rh2 Rh 0.16863 0.49675 0.97481 1.00000
  Rh3 Rh 0.49675 0.16863 0.47481 1.00000
  Rh4 Rh 0.83137 0.50325 0.02519 1.00000
  Rh5 Rh 0.82846 0.50161 0.69633 1.00000
  Rh6 Rh 0.49839 0.17154 0.80367 1.00000
  Rh7 Rh 0.17154 0.49839 0.30367 1.00000
  Rh8 Rh 0.50161 0.82846 0.19633 1.00000
  Rh9 Rh 0.83615 0.16973 0.07890 1.00000
  Rh10 Rh 0.83027 0.16385 0.42110 1.00000
  Rh11 Rh 0.16385 0.83027 0.92110 1.00000
  Rh12 Rh 0.16973 0.83615 0.57890 1.00000
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