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LiMg(TiRh2)2

Alexandria ALEX

Alex-ID: agm034997470 · Space group: R-3m (#166)

Basic Information

Formula
LiMg(TiRh2)2
Alex-ID
agm034997470
Elements
4
Sites
8
Space group
R-3m (#166)
Crystal system
trigonal
Volume
114.03
ų
Cell a
7.4632
Å
Cell b
7.4632
Å
Cell c
7.4632
Å
α angle
33.70
°
β angle
33.70
°
γ angle
33.70
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiMg(TiRh2)2
Li
1.00 · 12.5%
Mg
1.00 · 12.5%
Ti
2.00 · 25.0%
Rh
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0110
eV/atom
Formation energy
-0.7043
eV/atom
Corrected total energy
-54.3388
eV
Raw total energy
-54.3388
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.1491
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D4_208_spg139

Decomposition

LiTiRh2 MgTiRh2

Computed at

2024-12-03 09:58:07

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: agm034997470).

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 agm034997470
data_agm034997470
_cell_length_a     7.46321
_cell_length_b     7.46321
_cell_length_c     7.46321
_cell_angle_alpha  33.70268
_cell_angle_beta   33.70268
_cell_angle_gamma  33.70268
_cell_volume       114.03202
_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 0.50000 0.50000 0.50000 1.00000
  Mg1 Mg 0.00000 0.00000 0.00000 1.00000
  Ti1 Ti 0.24793 0.24793 0.24793 1.00000
  Ti2 Ti 0.75207 0.75207 0.75207 1.00000
  Rh1 Rh 0.62323 0.62323 0.62323 1.00000
  Rh2 Rh 0.12629 0.12629 0.12629 1.00000
  Rh3 Rh 0.87371 0.87371 0.87371 1.00000
  Rh4 Rh 0.37677 0.37677 0.37677 1.00000
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