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Li3(MgIn3)2

Alexandria ALEX

Alex-ID: agm005608959 · Space group: Cmmm (#65)

Basic Information

Formula
Li3(MgIn3)2
Alex-ID
agm005608959
Elements
3
Sites
11
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
253.06
ų
Cell a
3.1925
Å
Cell b
9.5549
Å
Cell c
9.5550
Å
α angle
60.25
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li3(MgIn3)2
Li
3.00 · 27.3%
Mg
2.00 · 18.2%
In
6.00 · 54.5%

Energy & Stability

Energy above hull
0.0844
eV/atom
Formation energy
-0.0975
eV/atom
Corrected total energy
-26.6216
eV
Raw total energy
-26.6216
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.7141
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C6_220_spg65

Decomposition

MgIn6 Mg4In3 LiIn

Computed at

2023-06-12 15:44:34.149536

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: agm005608959).

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 agm005608959
data_agm005608959
_cell_length_a     3.19254
_cell_length_b     9.55494
_cell_length_c     9.55495
_cell_angle_alpha  60.25420
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       253.06416
_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 0.26202 0.26202 1.00000
  Li2 Li 0.00000 0.73798 0.73798 1.00000
  Li3 Li 0.50000 0.00000 0.00000 1.00000
  Mg1 Mg 0.00000 0.26791 0.73209 1.00000
  Mg2 Mg 0.00000 0.73209 0.26791 1.00000
  In1 In 0.50000 0.40504 0.40504 1.00000
  In2 In 0.50000 0.59496 0.59496 1.00000
  In3 In 0.50000 0.97325 0.34147 1.00000
  In4 In 0.50000 0.02675 0.65853 1.00000
  In5 In 0.50000 0.34147 0.97325 1.00000
  In6 In 0.50000 0.65853 0.02675 1.00000
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