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SiH4

Alexandria ALEX

Alex-ID: agm006797724 · Space group: P2_12_12_1 (#19)

Basic Information

Formula
SiH4
Alex-ID
agm006797724
Elements
2
Sites
20
Space group
P2_12_12_1 (#19)
Crystal system
orthorhombic
Volume
230.69
ų
Cell a
4.3300
Å
Cell b
7.1054
Å
Cell c
7.4981
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SiH4
Si
4.00 · 20.0%
H
16.00 · 80.0%

Energy & Stability

Energy above hull
0.0004
eV/atom
Formation energy
-0.0952
eV/atom
Corrected total energy
-75.4325
eV
Raw total energy
-75.4325
eV

Electronic Structure

Indirect band gap
6.0982
eV
Direct band gap
6.4994
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4_150_spg19

Decomposition

SiH4

Computed at

2024-01-27 15:02:04.785473

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: agm006797724).

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 agm006797724
data_agm006797724
_cell_length_a     4.33000
_cell_length_b     7.10538
_cell_length_c     7.49808
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       230.68814
_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
  Si1 Si 0.65781 0.00854 0.86045 1.00000
  Si2 Si 0.15781 0.49146 0.13955 1.00000
  Si3 Si 0.34219 0.50854 0.63955 1.00000
  Si4 Si 0.84219 0.99146 0.36045 1.00000
  H1 H 0.88337 0.85356 0.83188 1.00000
  H2 H 0.38337 0.64644 0.16812 1.00000
  H3 H 0.11663 0.35356 0.66812 1.00000
  H4 H 0.61663 0.14644 0.33188 1.00000
  H5 H 0.82485 0.18659 0.90125 1.00000
  H6 H 0.32485 0.31341 0.09875 1.00000
  H7 H 0.17515 0.68659 0.59875 1.00000
  H8 H 0.67515 0.81341 0.40125 1.00000
  H9 H 0.46912 0.03541 0.69572 1.00000
  H10 H 0.96912 0.46459 0.30428 1.00000
  H11 H 0.53088 0.53541 0.80428 1.00000
  H12 H 0.03088 0.96459 0.19572 1.00000
  H13 H 0.44718 0.95965 0.01061 1.00000
  H14 H 0.94718 0.54035 0.98939 1.00000
  H15 H 0.55282 0.45965 0.48939 1.00000
  H16 H 0.05282 0.04035 0.51061 1.00000
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