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Li6Ni2Rh

Alexandria ALEX

Alex-ID: agm005652487 · Space group: Fmmm (#69)

Basic Information

Formula
Li6Ni2Rh
Alex-ID
agm005652487
Elements
3
Sites
9
Space group
Fmmm (#69)
Crystal system
orthorhombic
Volume
127.08
ų
Cell a
4.4725
Å
Cell b
4.6213
Å
Cell c
7.3588
Å
α angle
98.28
°
β angle
107.31
°
γ angle
61.06
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li6Ni2Rh
Li
6.00 · 66.7%
Ni
2.00 · 22.2%
Rh
1.00 · 11.1%

Energy & Stability

Energy above hull
0.1265
eV/atom
Formation energy
0.0537
eV/atom
Corrected total energy
-29.9188
eV
Raw total energy
-29.9188
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0012
eV
DOS at Fermi level
3.2736
Total magnetisation
0.5343
μB

Additional Information

Prototype ID

AB2C6_2800_spg69

Decomposition

Li2Rh LiNi Li

Computed at

2023-07-08 13:36:43.253079

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: agm005652487).

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 agm005652487
data_agm005652487
_cell_length_a     4.47248
_cell_length_b     4.62126
_cell_length_c     7.35883
_cell_angle_alpha  98.27595
_cell_angle_beta   107.30501
_cell_angle_gamma  61.05943
_cell_volume       127.07754
_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 0.24260 0.32889 0.82042 1.00000
  Li2 Li 0.57149 0.67111 0.82042 1.00000
  Li3 Li 0.81657 0.00000 0.63637 1.00000
  Li4 Li 0.42851 0.32889 0.17958 1.00000
  Li5 Li 0.75740 0.67111 0.17958 1.00000
  Li6 Li 0.18343 0.00000 0.36363 1.00000
  Ni1 Ni 0.25010 0.49979 0.50000 1.00000
  Ni2 Ni 0.74990 0.50021 0.50000 1.00000
  Rh1 Rh 0.00000 0.00000 0.00000 1.00000
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