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Li3MgIn6

Alexandria ALEX

Alex-ID: agm006040232 · Space group: P2_1/m (#11)

Alexandria Database API

Basic Information

Formula
Li3MgIn6
Alex-ID
agm006040232
Elements
3
Sites
20
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
447.20
ų
Cell a
5.0462
Å
Cell b
8.5476
Å
Cell c
11.1227
Å
α angle
111.23
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li3MgIn6
Li
6.00 · 30.0%
Mg
2.00 · 10.0%
In
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0296
eV/atom
Formation energy
-0.1550
eV/atom
Corrected total energy
-51.0077
eV
Raw total energy
-51.0077
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0363
eV
DOS at Fermi level
6.5011
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C6_1100_spg11

Decomposition

MgIn6 Mg4In3 LiIn

Computed at

2023-09-17 02:19:11

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: agm006040232).

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 agm006040232
data_agm006040232
_cell_length_a     5.04623
_cell_length_b     8.54760
_cell_length_c     11.12269
_cell_angle_alpha  111.23078
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       447.19521
_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 0.75000 0.81308 0.36459 1.00000
  Li2 Li 0.25000 0.18692 0.63541 1.00000
  Li3 Li 0.75000 0.40289 0.77514 1.00000
  Li4 Li 0.25000 0.59711 0.22486 1.00000
  Li5 Li 0.75000 0.19541 0.96689 1.00000
  Li6 Li 0.25000 0.80459 0.03311 1.00000
  Mg1 Mg 0.75000 0.61104 0.57076 1.00000
  Mg2 Mg 0.25000 0.38896 0.42924 1.00000
  In1 In 0.75000 0.59752 0.06955 1.00000
  In2 In 0.25000 0.40248 0.93045 1.00000
  In3 In 0.75000 0.00301 0.16687 1.00000
  In4 In 0.25000 0.99699 0.83313 1.00000
  In5 In 0.75000 0.00999 0.66586 1.00000
  In6 In 0.25000 0.99001 0.33414 1.00000
  In7 In 0.75000 0.21731 0.48580 1.00000
  In8 In 0.25000 0.78269 0.51420 1.00000
  In9 In 0.75000 0.43028 0.27690 1.00000
  In10 In 0.25000 0.56972 0.72310 1.00000
  In11 In 0.75000 0.78712 0.86738 1.00000
  In12 In 0.25000 0.21288 0.13262 1.00000
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