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LiNiRh2

Alexandria ALEX

Alex-ID: agm005649248 · Space group: Pm (#6)

Basic Information

Formula
LiNiRh2
Alex-ID
agm005649248
Elements
3
Sites
4
Space group
Pm (#6)
Crystal system
monoclinic
Volume
51.79
ų
Cell a
4.7631
Å
Cell b
5.1864
Å
Cell c
2.6100
Å
α angle
73.74
°
β angle
56.80
°
γ angle
81.17
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiNiRh2
Li
1.00 · 25.0%
Ni
1.00 · 25.0%
Rh
2.00 · 50.0%

Energy & Stability

Energy above hull
0.1399
eV/atom
Formation energy
0.0252
eV/atom
Corrected total energy
-22.2997
eV
Raw total energy
-22.2997
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0022
eV
DOS at Fermi level
4.4694
Total magnetisation
1.7755
μB

Additional Information

Prototype ID

ABC2_7445_spg6

Decomposition

Li6NiRh5 LiRh3 Ni

Computed at

2023-07-14 16:05:29.832610

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: agm005649248).

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 agm005649248
data_agm005649248
_cell_length_a     4.76306
_cell_length_b     5.18640
_cell_length_c     2.60999
_cell_angle_alpha  73.73522
_cell_angle_beta   56.80050
_cell_angle_gamma  81.16930
_cell_volume       51.79150
_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 0.44763 0.46700 0.62134 1.00000
  Ni1 Ni 0.44782 0.96621 0.14458 1.00000
  Rh1 Rh 0.94768 0.70544 0.29511 1.00000
  Rh2 Rh 0.94763 0.22016 0.99863 1.00000
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