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Zn(SiH3)2

Alexandria ALEX

Alex-ID: agm097597992 · Space group: Amm2 (#38)

Basic Information

Formula
Zn(SiH3)2
Alex-ID
agm097597992
Elements
3
Sites
9
Space group
Amm2 (#38)
Crystal system
orthorhombic
Volume
92.46
ų
Cell a
3.4911
Å
Cell b
3.4910
Å
Cell c
7.6081
Å
α angle
90.05
°
β angle
89.97
°
γ angle
94.34
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zn(SiH3)2
Zn
1.00 · 11.1%
Si
2.00 · 22.2%
H
6.00 · 66.7%

Energy & Stability

Energy above hull
0.4567
eV/atom
Formation energy
0.3771
eV/atom
Corrected total energy
-28.1692
eV
Raw total energy
-28.1692
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0675
eV
DOS at Fermi level
1.5413
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_587_spg99

Decomposition

SiH4 Zn Si

Computed at

2025-04-29 17:43:08

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: agm097597992).

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 agm097597992
data_agm097597992
_cell_length_a     3.49114
_cell_length_b     3.49100
_cell_length_c     7.60810
_cell_angle_alpha  90.04927
_cell_angle_beta   89.96751
_cell_angle_gamma  94.33898
_cell_volume       92.45823
_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
  Zn1 Zn 0.49993 0.49979 0.25019 1.00000
  Si1 Si 0.86984 0.87094 0.91911 1.00000
  Si2 Si 0.87083 0.86985 0.58079 1.00000
  H1 H 0.54626 0.54717 0.96052 1.00000
  H2 H 0.54699 0.54617 0.53933 1.00000
  H3 H 0.00948 0.52698 0.24987 1.00000
  H4 H 0.01979 0.60989 0.75009 1.00000
  H5 H 0.52704 0.00934 0.25033 1.00000
  H6 H 0.60984 0.01987 0.74975 1.00000
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