Navigation

HEAS Data Platform · Materials Science Database

LiCoRh6

Alexandria ALEX

Alex-ID: agm005828232 · Space group: C2/m (#12)

Basic Information

Formula
LiCoRh6
Alex-ID
agm005828232
Elements
3
Sites
8
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
108.27
ų
Cell a
3.7766
Å
Cell b
4.6357
Å
Cell c
7.0792
Å
α angle
77.51
°
β angle
74.53
°
γ angle
65.96
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiCoRh6
Li
1.00 · 12.5%
Co
1.00 · 12.5%
Rh
6.00 · 75.0%

Energy & Stability

Energy above hull
0.0533
eV/atom
Formation energy
-0.0149
eV/atom
Corrected total energy
-53.2656
eV
Raw total energy
-53.2656
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
9.2649
Total magnetisation
2.7182
μB

Additional Information

Prototype ID

ABC6_274_spg12

Decomposition

LiRh3 Rh Co

Computed at

2023-07-24 23:03:53.300784

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: agm005828232).

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 agm005828232
data_agm005828232
_cell_length_a     3.77662
_cell_length_b     4.63571
_cell_length_c     7.07917
_cell_angle_alpha  77.51061
_cell_angle_beta   74.52952
_cell_angle_gamma  65.96213
_cell_volume       108.26952
_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 0.00000 0.00000 0.00000 1.00000
  Co1 Co 0.00000 0.50000 0.50000 1.00000
  Rh1 Rh 0.25001 0.87538 0.62459 1.00000
  Rh2 Rh 0.49811 0.25684 0.74694 1.00000
  Rh3 Rh 0.25022 0.37474 0.12482 1.00000
  Rh4 Rh 0.50189 0.74316 0.25306 1.00000
  Rh5 Rh 0.74999 0.12462 0.37541 1.00000
  Rh6 Rh 0.74978 0.62526 0.87518 1.00000
Get direct link