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Li4Ga2Rh

Alexandria ALEX

Alex-ID: agm036123710 · Space group: R-3m (#166)

Basic Information

Formula
Li4Ga2Rh
Alex-ID
agm036123710
Elements
3
Sites
7
Space group
R-3m (#166)
Crystal system
trigonal
Volume
102.53
ų
Cell a
4.2733
Å
Cell b
4.2733
Å
Cell c
6.9358
Å
α angle
72.21
°
β angle
107.79
°
γ angle
120.11
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li4Ga2Rh
Li
4.00 · 57.1%
Ga
2.00 · 28.6%
Rh
1.00 · 14.3%

Energy & Stability

Energy above hull
0.0217
eV/atom
Formation energy
-0.3780
eV/atom
Corrected total energy
-23.7116
eV
Raw total energy
-23.7116
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.9870
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4_27_spg166

Decomposition

Li2GaRh Li2Ga

Computed at

2025-06-24 17:16:13

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: agm036123710).

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 agm036123710
data_agm036123710
_cell_length_a     4.27329
_cell_length_b     4.27329
_cell_length_c     6.93577
_cell_angle_alpha  72.21228
_cell_angle_beta   107.78772
_cell_angle_gamma  120.10920
_cell_volume       102.52982
_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 0.41861 0.58139 0.25581 1.00000
  Li2 Li 0.13577 0.86423 0.40711 1.00000
  Li3 Li 0.58139 0.41861 0.74419 1.00000
  Li4 Li 0.86423 0.13577 0.59289 1.00000
  Ga1 Ga 0.28524 0.71476 0.85513 1.00000
  Ga2 Ga 0.71476 0.28524 0.14487 1.00000
  Rh1 Rh 0.00000 0.00000 0.00000 1.00000
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