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Li2Sn2H5

Alexandria ALEX

Alex-ID: agm007368500 · Space group: C2/m (#12)

Basic Information

Formula
Li2Sn2H5
Alex-ID
agm007368500
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
115.08
ų
Cell a
6.3606
Å
Cell b
6.3606
Å
Cell c
5.3538
Å
α angle
71.25
°
β angle
71.25
°
γ angle
34.35
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li2Sn2H5
Li
2.00 · 22.2%
Sn
2.00 · 22.2%
H
5.00 · 55.6%

Energy & Stability

Energy above hull
0.2415
eV/atom
Formation energy
0.0097
eV/atom
Corrected total energy
-27.9444
eV
Raw total energy
-27.9444
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.6433
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C5_481_spg12

Decomposition

SnH2 Sn LiH

Computed at

2024-02-09 00:42:13

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: agm007368500).

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 agm007368500
data_agm007368500
_cell_length_a     6.36056
_cell_length_b     6.36056
_cell_length_c     5.35378
_cell_angle_alpha  71.25307
_cell_angle_beta   71.25307
_cell_angle_gamma  34.34582
_cell_volume       115.07944
_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 0.86108 0.86108 0.45378 1.00000
  Li2 Li 0.13892 0.13892 0.54622 1.00000
  Sn1 Sn 0.62873 0.62873 0.02109 1.00000
  Sn2 Sn 0.37127 0.37127 0.97891 1.00000
  H1 H 0.69326 0.69326 0.64020 1.00000
  H2 H 0.30674 0.30674 0.35980 1.00000
  H3 H 0.90527 0.90527 0.06014 1.00000
  H4 H 0.09473 0.09473 0.93986 1.00000
  H5 H 0.00000 0.00000 0.50000 1.00000
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