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Li(Mg3In)2

Alexandria ALEX

Alex-ID: agm003486552 · Space group: C2/m (#12)

Basic Information

Formula
Li(Mg3In)2
Alex-ID
agm003486552
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
203.72
ų
Cell a
3.6452
Å
Cell b
8.4663
Å
Cell c
8.4663
Å
α angle
126.29
°
β angle
83.42
°
γ angle
83.42
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li(Mg3In)2
Li
1.00 · 11.1%
Mg
6.00 · 66.7%
In
2.00 · 22.2%

Energy & Stability

Energy above hull
0.0632
eV/atom
Formation energy
-0.0419
eV/atom
Corrected total energy
-17.3979
eV
Raw total energy
-17.3979
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.8950
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_733_spg12

Decomposition

Li2MgIn Mg3In Mg

Computed at

2022-02-28 11:42:31.252340

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: agm003486552).

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 agm003486552
data_agm003486552
_cell_length_a     3.64521
_cell_length_b     8.46635
_cell_length_c     8.46635
_cell_angle_alpha  126.28877
_cell_angle_beta   83.42001
_cell_angle_gamma  83.42001
_cell_volume       203.71875
_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 0.82122 0.49465 0.16653 1.00000
  Mg2 Mg 0.17878 0.50535 0.83347 1.00000
  Mg3 Mg 0.66794 0.67038 0.67038 1.00000
  Mg4 Mg 0.82122 0.16653 0.49465 1.00000
  Mg5 Mg 0.17878 0.83347 0.50535 1.00000
  Mg6 Mg 0.33206 0.32962 0.32962 1.00000
  In1 In 0.50000 0.84529 0.15471 1.00000
  In2 In 0.50000 0.15471 0.84529 1.00000
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