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Li(Ga2Rh)2

Alexandria ALEX

Alex-ID: agm005994770 · Space group: P1 (#1)

Basic Information

Formula
Li(Ga2Rh)2
Alex-ID
agm005994770
Elements
3
Sites
14
Space group
P1 (#1)
Crystal system
triclinic
Volume
209.07
ų
Cell a
6.5927
Å
Cell b
5.3907
Å
Cell c
6.9432
Å
α angle
104.55
°
β angle
114.37
°
γ angle
98.06
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li(Ga2Rh)2
Li
2.00 · 14.3%
Ga
8.00 · 57.1%
Rh
4.00 · 28.6%

Energy & Stability

Energy above hull
0.0926
eV/atom
Formation energy
-0.4652
eV/atom
Corrected total energy
-63.9810
eV
Raw total energy
-63.9810
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0970
eV
DOS at Fermi level
4.7424
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4_2838_spg1

Decomposition

LiGa2Rh Ga17Rh10 LiGa3Rh

Computed at

2023-10-13 22:13:16

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: agm005994770).

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 agm005994770
data_agm005994770
_cell_length_a     6.59266
_cell_length_b     5.39066
_cell_length_c     6.94317
_cell_angle_alpha  104.55213
_cell_angle_beta   114.36828
_cell_angle_gamma  98.06372
_cell_volume       209.06574
_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 0.83593 0.28252 0.61067 1.00000
  Li2 Li 0.08706 0.06259 0.00196 1.00000
  Ga1 Ga 0.23493 0.70110 0.75236 1.00000
  Ga2 Ga 0.75376 0.63022 0.85718 1.00000
  Ga3 Ga 0.96982 0.44515 0.28449 1.00000
  Ga4 Ga 0.45931 0.89141 0.49715 1.00000
  Ga5 Ga 0.02573 0.95152 0.30825 1.00000
  Ga6 Ga 0.57409 0.87415 0.17902 1.00000
  Ga7 Ga 0.25026 0.21602 0.76536 1.00000
  Ga8 Ga 0.52784 0.37208 0.21541 1.00000
  Rh1 Rh 0.17751 0.58035 0.07568 1.00000
  Rh2 Rh 0.63699 0.08835 0.91932 1.00000
  Rh3 Rh 0.84148 0.77693 0.53631 1.00000
  Rh4 Rh 0.37528 0.37761 0.49685 1.00000
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