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Li12NiRh6

Alexandria ALEX

Alex-ID: agm006118768 · Space group: R-3m (#166)

Basic Information

Formula
Li12NiRh6
Alex-ID
agm006118768
Elements
3
Sites
19
Space group
R-3m (#166)
Crystal system
trigonal
Volume
261.64
ų
Cell a
6.4973
Å
Cell b
6.4973
Å
Cell c
6.4973
Å
α angle
99.47
°
β angle
99.47
°
γ angle
99.47
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li12NiRh6
Li
12.00 · 63.2%
Ni
1.00 · 5.3%
Rh
6.00 · 31.6%

Energy & Stability

Energy above hull
0.1187
eV/atom
Formation energy
-0.0217
eV/atom
Corrected total energy
-73.2706
eV
Raw total energy
-73.2706
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0043
eV
DOS at Fermi level
15.0550
Total magnetisation
1.1355
μB

Additional Information

Prototype ID

AB6C12_25_spg166

Decomposition

Li6NiRh5 Li2Rh LiNi

Computed at

2023-08-25 22:36:58.558763

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: agm006118768).

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 agm006118768
data_agm006118768
_cell_length_a     6.49734
_cell_length_b     6.49734
_cell_length_c     6.49734
_cell_angle_alpha  99.46717
_cell_angle_beta   99.46717
_cell_angle_gamma  99.46719
_cell_volume       261.64475
_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 0.57189 0.18134 0.57182 1.00000
  Li2 Li 0.18134 0.57182 0.57189 1.00000
  Li3 Li 0.57182 0.57189 0.18134 1.00000
  Li4 Li 0.42811 0.81866 0.42818 1.00000
  Li5 Li 0.81866 0.42818 0.42811 1.00000
  Li6 Li 0.42818 0.42811 0.81866 1.00000
  Li7 Li 0.25400 0.00006 0.74603 1.00000
  Li8 Li 0.25397 0.74600 0.99994 1.00000
  Li9 Li 0.99994 0.25397 0.74600 1.00000
  Li10 Li 0.74600 0.99994 0.25397 1.00000
  Li11 Li 0.74603 0.25400 0.00006 1.00000
  Li12 Li 0.00006 0.74603 0.25400 1.00000
  Ni1 Ni 0.00000 0.00000 0.00000 1.00000
  Rh1 Rh 0.13867 0.13871 0.40497 1.00000
  Rh2 Rh 0.86129 0.59503 0.86133 1.00000
  Rh3 Rh 0.59503 0.86133 0.86129 1.00000
  Rh4 Rh 0.86133 0.86129 0.59503 1.00000
  Rh5 Rh 0.13871 0.40497 0.13867 1.00000
  Rh6 Rh 0.40497 0.13867 0.13871 1.00000
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