Navigation

HEAS Data Platform · Materials Science Database

Li2Si2H5

Alexandria ALEX

Alex-ID: agm007340044 · Space group: Pm (#6)

Basic Information

Formula
Li2Si2H5
Alex-ID
agm007340044
Elements
3
Sites
9
Space group
Pm (#6)
Crystal system
monoclinic
Volume
87.39
ų
Cell a
2.6858
Å
Cell b
4.2799
Å
Cell c
7.6879
Å
α angle
98.57
°
β angle
89.99
°
γ angle
89.99
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li2Si2H5
Li
2.00 · 22.2%
Si
2.00 · 22.2%
H
5.00 · 55.6%

Energy & Stability

Energy above hull
0.2133
eV/atom
Formation energy
-0.0397
eV/atom
Corrected total energy
-31.2301
eV
Raw total energy
-31.2301
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
0.5039
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C5_493_spg12

Decomposition

SiH4 Si LiH

Computed at

2024-02-10 14:20:10

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: agm007340044).

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 agm007340044
data_agm007340044
_cell_length_a     2.68585
_cell_length_b     4.27986
_cell_length_c     7.68787
_cell_angle_alpha  98.56749
_cell_angle_beta   89.99130
_cell_angle_gamma  89.99198
_cell_volume       87.38626
_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 0.50006 0.38961 0.70071 1.00000
  Li2 Li 0.50004 0.62731 0.18576 1.00000
  Si1 Si 0.00001 0.02144 0.99877 1.00000
  Si2 Si 0.99997 0.82703 0.53613 1.00000
  H1 H 0.00013 0.74133 0.75966 1.00000
  H2 H 0.99999 0.31880 0.14995 1.00000
  H3 H 0.99989 0.46216 0.48399 1.00000
  H4 H 0.99987 0.24591 0.85813 1.00000
  H5 H 0.00004 0.86641 0.32690 1.00000
Get direct link