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Li(MgIn)5

Alexandria ALEX

Alex-ID: agm003673798 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
Li(MgIn)5
Alex-ID
agm003673798
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
269.95
ų
Cell a
5.2863
Å
Cell b
9.0779
Å
Cell c
6.1037
Å
α angle
104.87
°
β angle
90.00
°
γ angle
106.93
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li(MgIn)5
Li
1.00 · 9.1%
Mg
5.00 · 45.5%
In
5.00 · 45.5%

Energy & Stability

Energy above hull
0.1426
eV/atom
Formation energy
0.0173
eV/atom
Corrected total energy
-23.5452
eV
Raw total energy
-23.5452
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0218
eV
DOS at Fermi level
3.0463
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C5_53_spg12

Decomposition

MgIn6 Mg4In3 LiIn

Computed at

2022-04-09 14:44:57.897202

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: agm003673798).

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 agm003673798
data_agm003673798
_cell_length_a     5.28628
_cell_length_b     9.07789
_cell_length_c     6.10370
_cell_angle_alpha  104.86966
_cell_angle_beta   90.00000
_cell_angle_gamma  106.92755
_cell_volume       269.94600
_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
  Mg1 Mg 0.68515 0.37030 0.12824 1.00000
  Mg2 Mg 0.60557 0.21115 0.56590 1.00000
  Mg3 Mg 0.00000 0.00000 0.50000 1.00000
  Mg4 Mg 0.39443 0.78885 0.43410 1.00000
  Mg5 Mg 0.31485 0.62970 0.87176 1.00000
  In1 In 0.85565 0.71131 0.12219 1.00000
  In2 In 0.81790 0.63579 0.59388 1.00000
  In3 In 0.50000 0.00000 0.00000 1.00000
  In4 In 0.18210 0.36421 0.40612 1.00000
  In5 In 0.14435 0.28869 0.87781 1.00000
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