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Li6AsRh2

Alexandria ALEX

Alex-ID: agm005773652 · Space group: R-3m (#166)

Basic Information

Formula
Li6AsRh2
Alex-ID
agm005773652
Elements
3
Sites
9
Space group
R-3m (#166)
Crystal system
trigonal
Volume
121.63
ų
Cell a
4.9886
Å
Cell b
4.9908
Å
Cell c
4.9908
Å
α angle
96.58
°
β angle
96.53
°
γ angle
96.53
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li6AsRh2
Li
6.00 · 66.7%
As
1.00 · 11.1%
Rh
2.00 · 22.2%

Energy & Stability

Energy above hull
0.0497
eV/atom
Formation energy
-0.3546
eV/atom
Corrected total energy
-34.0272
eV
Raw total energy
-34.0272
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.6433
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_648_spg12

Decomposition

Li2Rh Li3As LiRh

Computed at

2023-07-08 12:45:09.698908

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: agm005773652).

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 agm005773652
data_agm005773652
_cell_length_a     4.98864
_cell_length_b     4.99082
_cell_length_c     4.99082
_cell_angle_alpha  96.57948
_cell_angle_beta   96.52673
_cell_angle_gamma  96.52673
_cell_volume       121.62559
_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 0.16992 0.50008 0.82995 1.00000
  Li2 Li 0.83008 0.17005 0.49992 1.00000
  Li3 Li 0.83008 0.49992 0.17005 1.00000
  Li4 Li 0.50000 0.16980 0.83020 1.00000
  Li5 Li 0.16992 0.82995 0.50008 1.00000
  Li6 Li 0.50000 0.83020 0.16980 1.00000
  As1 As 0.00000 0.00000 0.00000 1.00000
  Rh1 Rh 0.66907 0.66909 0.66909 1.00000
  Rh2 Rh 0.33093 0.33091 0.33091 1.00000
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