Navigation

HEAS Data Platform · Materials Science Database

Li(SnMo)2

Alexandria ALEX

Alex-ID: agm002990983 · Space group: P4/mbm (#127)

Basic Information

Formula
Li(SnMo)2
Alex-ID
agm002990983
Elements
3
Sites
10
Space group
P4/mbm (#127)
Crystal system
tetragonal
Volume
202.66
ų
Cell a
8.0283
Å
Cell b
8.0283
Å
Cell c
3.1443
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li(SnMo)2
Mo
4.00 · 40.0%
Sn
4.00 · 40.0%
Li
2.00 · 20.0%

Energy & Stability

Energy above hull
0.3338
eV/atom
Formation energy
0.1980
eV/atom
Corrected total energy
-61.1832
eV
Raw total energy
-61.1832
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.3578
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2_588_spg127

Decomposition

LiSn Sn Mo

Computed at

2023-03-26 04:29:38.822839

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: agm002990983).

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 agm002990983
data_agm002990983
_cell_length_a     8.02829
_cell_length_b     8.02829
_cell_length_c     3.14431
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       202.66138
_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
  Mo1 Mo 0.39472 0.89472 0.00000 1.00000
  Mo2 Mo 0.89472 0.60528 0.00000 1.00000
  Mo3 Mo 0.60528 0.10528 0.00000 1.00000
  Mo4 Mo 0.10528 0.39472 0.00000 1.00000
  Sn1 Sn 0.18358 0.68358 0.50000 1.00000
  Sn2 Sn 0.68358 0.81642 0.50000 1.00000
  Sn3 Sn 0.81642 0.31642 0.50000 1.00000
  Sn4 Sn 0.31642 0.18358 0.50000 1.00000
  Li1 Li 0.00000 0.00000 0.00000 1.00000
  Li2 Li 0.50000 0.50000 0.00000 1.00000
Get direct link