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Li3Sn2H7

Alexandria ALEX

Alex-ID: agm101097965 · Space group: P1 (#1)

Basic Information

Formula
Li3Sn2H7
Alex-ID
agm101097965
Elements
3
Sites
12
Space group
P1 (#1)
Crystal system
triclinic
Volume
167.06
ų
Cell a
4.9958
Å
Cell b
5.2969
Å
Cell c
8.2825
Å
α angle
73.17
°
β angle
65.44
°
γ angle
57.25
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li3Sn2H7
Li
3.00 · 25.0%
Sn
2.00 · 16.7%
H
7.00 · 58.3%

Energy & Stability

Energy above hull
0.1640
eV/atom
Formation energy
-0.0944
eV/atom
Corrected total energy
-37.5576
eV
Raw total energy
-37.5576
eV

Electronic Structure

Indirect band gap
0.8942
eV
Direct band gap
0.9672
eV
DOS at Fermi level
-0.0075
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C7_1360_spg1

Decomposition

SnH2 LiH

Computed at

2025-05-27 06:08:00

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: agm101097965).

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 agm101097965
data_agm101097965
_cell_length_a     4.99576
_cell_length_b     5.29692
_cell_length_c     8.28250
_cell_angle_alpha  73.16569
_cell_angle_beta   65.44183
_cell_angle_gamma  57.25021
_cell_volume       167.05630
_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 0.92774 0.84602 0.01566 1.00000
  Li2 Li 0.94578 0.21093 0.68234 1.00000
  Li3 Li 0.88537 0.80443 0.46868 1.00000
  Sn1 Sn 0.22902 0.29805 0.20446 1.00000
  Sn2 Sn 0.49211 0.92683 0.84419 1.00000
  H1 H 0.39857 0.68324 0.44349 1.00000
  H2 H 0.38996 0.56166 0.51852 1.00000
  H3 H 0.83007 0.59535 0.71911 1.00000
  H4 H 0.63038 0.13510 0.63423 1.00000
  H5 H 0.08189 0.38056 0.44440 1.00000
  H6 H 0.05938 0.04480 0.28356 1.00000
  H7 H 0.62974 0.01302 0.24134 1.00000
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