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Li6NiRh2

Alexandria ALEX

Alex-ID: agm005652495 · Space group: C2/m (#12)

Basic Information

Formula
Li6NiRh2
Alex-ID
agm005652495
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
128.00
ų
Cell a
2.6754
Å
Cell b
7.0539
Å
Cell c
7.6938
Å
α angle
62.71
°
β angle
86.67
°
γ angle
82.73
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li6NiRh2
Li
6.00 · 66.7%
Ni
1.00 · 11.1%
Rh
2.00 · 22.2%

Energy & Stability

Energy above hull
0.0397
eV/atom
Formation energy
-0.0684
eV/atom
Corrected total energy
-32.5849
eV
Raw total energy
-32.5849
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0009
eV
DOS at Fermi level
6.1000
Total magnetisation
0.3308
μB

Additional Information

Prototype ID

AB2C6_733_spg12

Decomposition

Li2Rh LiNi Li

Computed at

2023-07-08 13:09:30.909103

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: agm005652495).

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 agm005652495
data_agm005652495
_cell_length_a     2.67536
_cell_length_b     7.05391
_cell_length_c     7.69377
_cell_angle_alpha  62.71499
_cell_angle_beta   86.67379
_cell_angle_gamma  82.72873
_cell_volume       128.00210
_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 0.14303 0.85166 0.64761 1.00000
  Li2 Li 0.85697 0.14834 0.35239 1.00000
  Li3 Li 0.38547 0.29351 0.00000 1.00000
  Li4 Li 0.14303 0.49927 0.35239 1.00000
  Li5 Li 0.85697 0.50073 0.64761 1.00000
  Li6 Li 0.61453 0.70649 1.00000 1.00000
  Ni1 Ni 0.00000 0.00000 0.00000 1.00000
  Rh1 Rh 0.50000 0.84330 0.31340 1.00000
  Rh2 Rh 0.50000 0.15670 0.68660 1.00000
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