Navigation

HEAS Data Platform · Materials Science Database

Li2(MgRh)3

Alexandria ALEX

Alex-ID: agm009162008 · Space group: Immm (#71)

Alexandria Database API

Basic Information

Formula
Li2(MgRh)3
Alex-ID
agm009162008
Elements
3
Sites
8
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
123.04
ų
Cell a
9.3197
Å
Cell b
9.3197
Å
Cell c
9.3197
Å
α angle
160.59
°
β angle
152.75
°
γ angle
33.67
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li2(MgRh)3
Li
2.00 · 25.0%
Mg
3.00 · 37.5%
Rh
3.00 · 37.5%

Energy & Stability

Energy above hull
0.0508
eV/atom
Formation energy
-0.3297
eV/atom
Corrected total energy
-33.3037
eV
Raw total energy
-33.3037
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.7715
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C3_16_spg71

Decomposition

LiMg6Rh5 Li2Rh Li

Computed at

2025-01-22 18:47:34

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: agm009162008).

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 agm009162008
data_agm009162008
_cell_length_a     9.31973
_cell_length_b     9.31973
_cell_length_c     9.31973
_cell_angle_alpha  160.59439
_cell_angle_beta   152.74977
_cell_angle_gamma  33.67404
_cell_volume       123.04269
_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 0.24207 0.74207 0.50000 1.00000
  Li2 Li 0.75793 0.25793 0.50000 1.00000
  Mg1 Mg 0.62113 0.62113 0.00000 1.00000
  Mg2 Mg 0.37887 0.37887 0.00000 1.00000
  Mg3 Mg 0.00000 0.50000 0.50000 1.00000
  Rh1 Rh 0.12574 0.12574 0.00000 1.00000
  Rh2 Rh 0.50000 0.00000 0.50000 1.00000
  Rh3 Rh 0.87426 0.87426 0.00000 1.00000
Get direct link