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Li6MgSi2

Alexandria ALEX

Alex-ID: agm005692976 · Space group: C2/m (#12)

Basic Information

Formula
Li6MgSi2
Alex-ID
agm005692976
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
157.94
ų
Cell a
4.7306
Å
Cell b
5.3093
Å
Cell c
6.8569
Å
α angle
112.78
°
β angle
84.53
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li6MgSi2
Li
6.00 · 66.7%
Mg
1.00 · 11.1%
Si
2.00 · 22.2%

Energy & Stability

Energy above hull
0.1455
eV/atom
Formation energy
-0.1018
eV/atom
Corrected total energy
-24.8395
eV
Raw total energy
-24.8395
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0129
eV
DOS at Fermi level
1.0481
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_939_spg12

Decomposition

Li2MgSi Li14MgSi4

Computed at

2023-07-08 13:10:46.970636

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: agm005692976).

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 agm005692976
data_agm005692976
_cell_length_a     4.73060
_cell_length_b     5.30931
_cell_length_c     6.85692
_cell_angle_alpha  112.77580
_cell_angle_beta   84.52553
_cell_angle_gamma  89.99932
_cell_volume       157.93904
_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 0.55141 0.83926 0.21923 1.00000
  Li2 Li 0.96470 0.78587 0.57174 1.00000
  Li3 Li 0.55141 0.37998 0.21923 1.00000
  Li4 Li 0.44859 0.16074 0.78077 1.00000
  Li5 Li 0.03530 0.21413 0.42826 1.00000
  Li6 Li 0.44859 0.62002 0.78077 1.00000
  Mg1 Mg 0.00000 0.00000 0.00000 1.00000
  Si1 Si 0.06945 0.58826 0.17651 1.00000
  Si2 Si 0.93055 0.41174 0.82349 1.00000
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