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Li2Mg3Rh2

Alexandria ALEX

Alex-ID: agm017282408 · Space group: R-3m (#166)

Basic Information

Formula
Li2Mg3Rh2
Alex-ID
agm017282408
Elements
3
Sites
7
Space group
R-3m (#166)
Crystal system
trigonal
Volume
113.64
ų
Cell a
7.0364
Å
Cell b
7.0364
Å
Cell c
7.0364
Å
α angle
37.11
°
β angle
37.11
°
γ angle
37.11
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li2Mg3Rh2
Li
2.00 · 28.6%
Mg
3.00 · 42.9%
Rh
2.00 · 28.6%

Energy & Stability

Energy above hull
0.0481
eV/atom
Formation energy
-0.3209
eV/atom
Corrected total energy
-25.5603
eV
Raw total energy
-25.5603
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1945
eV
DOS at Fermi level
3.1580
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C3_1743_spg166

Decomposition

LiMg4Rh3 LiMg2Rh Li

Computed at

2025-01-18 11:11:07

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: agm017282408).

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 agm017282408
data_agm017282408
_cell_length_a     7.03639
_cell_length_b     7.03639
_cell_length_c     7.03639
_cell_angle_alpha  37.10823
_cell_angle_beta   37.10823
_cell_angle_gamma  37.10823
_cell_volume       113.64473
_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 0.14650 0.14650 0.14650 1.00000
  Li2 Li 0.85350 0.85350 0.85350 1.00000
  Mg1 Mg 0.58149 0.58149 0.58149 1.00000
  Mg2 Mg 0.41851 0.41851 0.41851 1.00000
  Mg3 Mg 0.00000 0.00000 0.00000 1.00000
  Rh1 Rh 0.71696 0.71696 0.71696 1.00000
  Rh2 Rh 0.28304 0.28304 0.28304 1.00000
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