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Li6Mg3In2

Alexandria ALEX

Alex-ID: agm005608966 · Space group: Cmmm (#65)

Basic Information

Formula
Li6Mg3In2
Alex-ID
agm005608966
Elements
3
Sites
11
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
223.68
ų
Cell a
3.0451
Å
Cell b
8.9637
Å
Cell c
8.9637
Å
α angle
66.09
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li6Mg3In2
Li
6.00 · 54.5%
Mg
3.00 · 27.3%
In
2.00 · 18.2%

Energy & Stability

Energy above hull
0.0963
eV/atom
Formation energy
-0.0925
eV/atom
Corrected total energy
-22.8234
eV
Raw total energy
-22.8234
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1310
eV
DOS at Fermi level
4.1210
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C6_220_spg65

Decomposition

Li2MgIn Li3Mg5 Li13In5

Computed at

2023-06-12 15:39:01.310587

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: agm005608966).

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 agm005608966
data_agm005608966
_cell_length_a     3.04505
_cell_length_b     8.96373
_cell_length_c     8.96373
_cell_angle_alpha  66.09448
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       223.67673
_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 0.50000 0.40713 0.40713 1.00000
  Li2 Li 0.50000 0.59287 0.59287 1.00000
  Li3 Li 0.50000 0.91731 0.40650 1.00000
  Li4 Li 0.50000 0.08269 0.59350 1.00000
  Li5 Li 0.50000 0.40650 0.91731 1.00000
  Li6 Li 0.50000 0.59350 0.08269 1.00000
  Mg1 Mg 0.00000 0.22726 0.22726 1.00000
  Mg2 Mg 0.00000 0.77274 0.77274 1.00000
  Mg3 Mg 0.50000 0.00000 0.00000 1.00000
  In1 In 0.00000 0.27784 0.72216 1.00000
  In2 In 0.00000 0.72216 0.27784 1.00000
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