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Li4SiH8

Alexandria ALEX

Alex-ID: agm097779224 · Space group: P1 (#1)

Basic Information

Formula
Li4SiH8
Alex-ID
agm097779224
Elements
3
Sites
13
Space group
P1 (#1)
Crystal system
triclinic
Volume
155.45
ų
Cell a
4.8851
Å
Cell b
6.9888
Å
Cell c
5.2446
Å
α angle
64.56
°
β angle
100.60
°
γ angle
105.29
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li4SiH8
Li
4.00 · 30.8%
Si
1.00 · 7.7%
H
8.00 · 61.5%

Energy & Stability

Energy above hull
0.1542
eV/atom
Formation energy
-0.1778
eV/atom
Corrected total energy
-41.3076
eV
Raw total energy
-41.3076
eV

Electronic Structure

Indirect band gap
3.1339
eV
Direct band gap
3.1339
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C8_2090_spg1

Decomposition

SiH4 LiH

Computed at

2025-06-21 20:21:18

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: agm097779224).

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 agm097779224
data_agm097779224
_cell_length_a     4.88506
_cell_length_b     6.98882
_cell_length_c     5.24463
_cell_angle_alpha  64.55542
_cell_angle_beta   100.60085
_cell_angle_gamma  105.29038
_cell_volume       155.45021
_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 0.13074 0.85910 0.92666 1.00000
  Li2 Li 0.79006 0.56531 0.94559 1.00000
  Li3 Li 0.08279 0.47237 0.60357 1.00000
  Li4 Li 0.47629 0.88554 0.53888 1.00000
  Si1 Si 0.60217 0.21078 0.84173 1.00000
  H1 H 0.49217 0.01629 0.10951 1.00000
  H2 H 0.52181 0.66255 0.36588 1.00000
  H3 H 0.13475 0.71532 0.68366 1.00000
  H4 H 0.37061 0.14164 0.63682 1.00000
  H5 H 0.67584 0.68913 0.42420 1.00000
  H6 H 0.06087 0.58133 0.22670 1.00000
  H7 H 0.41666 0.35123 0.87523 1.00000
  H8 H 0.74525 0.84940 0.82157 1.00000
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