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LiMg7In4

Alexandria ALEX

Alex-ID: agm003667597 · Space group: C2/m (#12)

Basic Information

Formula
LiMg7In4
Alex-ID
agm003667597
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
302.19
ų
Cell a
5.2313
Å
Cell b
9.0495
Å
Cell c
7.1630
Å
α angle
84.50
°
β angle
68.58
°
γ angle
73.20
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiMg7In4
Li
1.00 · 8.3%
Mg
7.00 · 58.3%
In
4.00 · 33.3%

Energy & Stability

Energy above hull
0.1578
eV/atom
Formation energy
0.0416
eV/atom
Corrected total energy
-23.6549
eV
Raw total energy
-23.6549
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.5489
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C7_85_spg12

Decomposition

Mg3In Mg4In3 LiIn

Computed at

2022-04-20 10:28:20.922232

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: agm003667597).

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 agm003667597
data_agm003667597
_cell_length_a     5.23134
_cell_length_b     9.04953
_cell_length_c     7.16297
_cell_angle_alpha  84.49558
_cell_angle_beta   68.58223
_cell_angle_gamma  73.19955
_cell_volume       302.19364
_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 0.78303 0.88372 0.55022 1.00000
  Mg2 Mg 0.21697 0.11628 0.44978 1.00000
  Mg3 Mg 0.08077 0.66022 0.17825 1.00000
  Mg4 Mg 0.91923 0.33978 0.82175 1.00000
  Mg5 Mg 0.35431 0.57522 0.71616 1.00000
  Mg6 Mg 0.50000 0.00000 0.00000 1.00000
  Mg7 Mg 0.64569 0.42478 0.28384 1.00000
  In1 In 0.56920 0.21998 0.64162 1.00000
  In2 In 0.43080 0.78002 0.35838 1.00000
  In3 In 0.70868 0.67567 0.90697 1.00000
  In4 In 0.29132 0.32433 0.09303 1.00000
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