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LiSi2Mo

Alexandria ALEX

Alex-ID: agm005688965 · Space group: P2/c (#13)

Basic Information

Formula
LiSi2Mo
Alex-ID
agm005688965
Elements
3
Sites
16
Space group
P2/c (#13)
Crystal system
monoclinic
Volume
232.60
ų
Cell a
5.1727
Å
Cell b
5.0261
Å
Cell c
9.4420
Å
α angle
90.00
°
β angle
108.64
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiSi2Mo
Li
4.00 · 25.0%
Si
8.00 · 50.0%
Mo
4.00 · 25.0%

Energy & Stability

Energy above hull
0.2333
eV/atom
Formation energy
-0.1775
eV/atom
Corrected total energy
-97.2035
eV
Raw total energy
-97.2035
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0470
eV
DOS at Fermi level
7.0689
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_7718_spg13

Decomposition

Li13Si4 Si3Mo5 Si2Mo

Computed at

2023-07-12 05:37:23.611705

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: agm005688965).

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 agm005688965
data_agm005688965
_cell_length_a     5.17270
_cell_length_b     5.02608
_cell_length_c     9.44201
_cell_angle_alpha  89.99999
_cell_angle_beta   108.64268
_cell_angle_gamma  90.00015
_cell_volume       232.59696
_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 0.01291 0.58667 0.63702 1.00000
  Li2 Li 0.98709 0.41333 0.36298 1.00000
  Li3 Li 0.48709 0.58668 0.86298 1.00000
  Li4 Li 0.51291 0.41332 0.13702 1.00000
  Si1 Si 0.97883 0.34927 0.09381 1.00000
  Si2 Si 0.02117 0.65073 0.90619 1.00000
  Si3 Si 0.52117 0.34927 0.40619 1.00000
  Si4 Si 0.47883 0.65073 0.59381 1.00000
  Si5 Si 0.59758 0.08589 0.90647 1.00000
  Si6 Si 0.40242 0.91411 0.09353 1.00000
  Si7 Si 0.90242 0.08588 0.59353 1.00000
  Si8 Si 0.09758 0.91412 0.40647 1.00000
  Mo1 Mo 0.58730 0.84626 0.37278 1.00000
  Mo2 Mo 0.41270 0.15374 0.62722 1.00000
  Mo3 Mo 0.91270 0.84626 0.12722 1.00000
  Mo4 Mo 0.08730 0.15374 0.87278 1.00000
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