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LiMg5(InRh)2

Alexandria ALEX

Alex-ID: agm005142587 · Space group: P4/mbm (#127)

Alexandria Database API

Basic Information

Formula
LiMg5(InRh)2
Alex-ID
agm005142587
Elements
4
Sites
20
Space group
P4/mbm (#127)
Crystal system
tetragonal
Volume
389.27
ų
Cell a
4.2630
Å
Cell b
9.5558
Å
Cell c
9.5558
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiMg5(InRh)2
Li
2.00 · 10.0%
Mg
10.00 · 50.0%
In
4.00 · 20.0%
Rh
4.00 · 20.0%

Energy & Stability

Energy above hull
0.0382
eV/atom
Formation energy
-0.3127
eV/atom
Corrected total energy
-66.5126
eV
Raw total energy
-66.5126
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0043
eV
DOS at Fermi level
4.4558
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D5_50_spg127

Decomposition

Mg6In2Rh Mg2InRh Mg5Rh2 LiMgInRh

Computed at

2022-07-14 22:21:41.508397

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: agm005142587).

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 agm005142587
data_agm005142587
_cell_length_a     4.26299
_cell_length_b     9.55579
_cell_length_c     9.55579
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       389.26690
_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 0.00000 0.00000 0.00000 1.00000
  Li2 Li 0.00000 0.50000 0.50000 1.00000
  Mg1 Mg 0.50000 0.20679 0.07944 1.00000
  Mg2 Mg 0.50000 0.79321 0.92056 1.00000
  Mg3 Mg 0.50000 0.07944 0.79321 1.00000
  Mg4 Mg 0.50000 0.70679 0.42056 1.00000
  Mg5 Mg 0.50000 0.92056 0.20679 1.00000
  Mg6 Mg 0.50000 0.29321 0.57944 1.00000
  Mg7 Mg 0.50000 0.57944 0.70679 1.00000
  Mg8 Mg 0.50000 0.42056 0.29321 1.00000
  Mg9 Mg 0.50000 0.50000 0.00000 1.00000
  Mg10 Mg 0.50000 0.00000 0.50000 1.00000
  In1 In 0.00000 0.67165 0.17165 1.00000
  In2 In 0.00000 0.32835 0.82835 1.00000
  In3 In 0.00000 0.17165 0.32835 1.00000
  In4 In 0.00000 0.82835 0.67165 1.00000
  Rh1 Rh 0.00000 0.12164 0.62164 1.00000
  Rh2 Rh 0.00000 0.87836 0.37836 1.00000
  Rh3 Rh 0.00000 0.62164 0.87836 1.00000
  Rh4 Rh 0.00000 0.37836 0.12164 1.00000
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