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Li8SnH4

Alexandria ALEX

Alex-ID: agm097954890 · Space group: P1 (#1)

Basic Information

Formula
Li8SnH4
Alex-ID
agm097954890
Elements
3
Sites
13
Space group
P1 (#1)
Crystal system
triclinic
Volume
166.75
ų
Cell a
3.1145
Å
Cell b
7.7030
Å
Cell c
7.4474
Å
α angle
111.02
°
β angle
90.79
°
γ angle
89.10
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li8SnH4
Li
8.00 · 61.5%
Sn
1.00 · 7.7%
H
4.00 · 30.8%

Energy & Stability

Energy above hull
0.1096
eV/atom
Formation energy
-0.3231
eV/atom
Corrected total energy
-36.4721
eV
Raw total energy
-36.4721
eV

Electronic Structure

Indirect band gap
0.0208
eV
Direct band gap
0.1231
eV
DOS at Fermi level
1.9974
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C8_869_spg8

Decomposition

Li7Sn2 Li17Sn4 LiH

Computed at

2025-06-15 15:15:06

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: agm097954890).

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 agm097954890
data_agm097954890
_cell_length_a     3.11450
_cell_length_b     7.70298
_cell_length_c     7.44744
_cell_angle_alpha  111.02450
_cell_angle_beta   90.79392
_cell_angle_gamma  89.09573
_cell_volume       166.74947
_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 0.78619 0.05352 0.33433 1.00000
  Li2 Li 0.73967 0.35461 0.96488 1.00000
  Li3 Li 0.98320 0.40173 0.64187 1.00000
  Li4 Li 0.79603 0.76357 0.71930 1.00000
  Li5 Li 0.40439 0.39796 0.32922 1.00000
  Li6 Li 0.91570 0.68175 0.33061 1.00000
  Li7 Li 0.33682 0.68001 0.99832 1.00000
  Li8 Li 0.30836 0.03655 0.63108 1.00000
  Sn1 Sn 0.26517 0.05027 0.01343 1.00000
  H1 H 0.82562 0.57104 0.86681 1.00000
  H2 H 0.42235 0.56999 0.18657 1.00000
  H3 H 0.90798 0.52994 0.47780 1.00000
  H4 H 0.80850 0.90907 0.50578 1.00000
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