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LiGa3Rh2

Alexandria ALEX

Alex-ID: agm005679544 · Space group: P-3m1 (#164)

Basic Information

Formula
LiGa3Rh2
Alex-ID
agm005679544
Elements
3
Sites
12
Space group
P-3m1 (#164)
Crystal system
trigonal
Volume
167.57
ų
Cell a
4.2870
Å
Cell b
4.2870
Å
Cell c
10.5282
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiGa3Rh2
Li
2.00 · 16.7%
Ga
6.00 · 50.0%
Rh
4.00 · 33.3%

Energy & Stability

Energy above hull
0.0049
eV/atom
Formation energy
-0.5977
eV/atom
Corrected total energy
-58.5816
eV
Raw total energy
-58.5816
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.7078
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_391_spg164

Decomposition

LiGa2Rh Ga17Rh10 LiGa5Rh6

Computed at

2023-08-22 10:42:37.606709

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: agm005679544).

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 agm005679544
data_agm005679544
_cell_length_a     4.28704
_cell_length_b     4.28704
_cell_length_c     10.52816
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       167.57086
_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 0.33333 0.66667 0.66366 1.00000
  Li2 Li 0.66667 0.33333 0.33634 1.00000
  Ga1 Ga 0.33333 0.66667 0.41617 1.00000
  Ga2 Ga 0.66667 0.33333 0.08363 1.00000
  Ga3 Ga 0.00000 0.00000 0.74935 1.00000
  Ga4 Ga 0.00000 0.00000 0.25065 1.00000
  Ga5 Ga 0.33333 0.66667 0.91637 1.00000
  Ga6 Ga 0.66667 0.33333 0.58383 1.00000
  Rh1 Rh 0.00000 0.00000 0.50000 1.00000
  Rh2 Rh 0.33333 0.66667 0.16801 1.00000
  Rh3 Rh 0.66667 0.33333 0.83199 1.00000
  Rh4 Rh 0.00000 0.00000 0.00000 1.00000
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