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Zn2Si2H5

Alexandria ALEX

Alex-ID: agm007182742 · Space group: Cm (#8)

Basic Information

Formula
Zn2Si2H5
Alex-ID
agm007182742
Elements
3
Sites
9
Space group
Cm (#8)
Crystal system
monoclinic
Volume
131.18
ų
Cell a
2.6126
Å
Cell b
6.8189
Å
Cell c
7.9734
Å
α angle
69.68
°
β angle
99.40
°
γ angle
90.02
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zn2Si2H5
Zn
2.00 · 22.2%
Si
2.00 · 22.2%
H
5.00 · 55.6%

Energy & Stability

Energy above hull
0.2253
eV/atom
Formation energy
0.1589
eV/atom
Corrected total energy
-28.1715
eV
Raw total energy
-28.1714
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
0.5550
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C5_1516_spg8

Decomposition

SiH4 Zn Si

Computed at

2024-01-31 17:59:38

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: agm007182742).

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 agm007182742
data_agm007182742
_cell_length_a     2.61260
_cell_length_b     6.81885
_cell_length_c     7.97344
_cell_angle_alpha  69.68350
_cell_angle_beta   99.40147
_cell_angle_gamma  90.01970
_cell_volume       131.17598
_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 0.73400 0.32072 0.91053 1.00000
  Zn2 Zn 0.14571 0.64652 0.73390 1.00000
  Si1 Si 0.16689 0.09848 0.77699 1.00000
  Si2 Si 0.92943 0.99515 0.30414 1.00000
  H1 H 0.87294 0.85599 0.19201 1.00000
  H2 H 0.06514 0.17003 0.57328 1.00000
  H3 H 0.20305 0.85610 0.85080 1.00000
  H4 H 0.03343 0.82631 0.51418 1.00000
  H5 H 0.84942 0.23070 0.14417 1.00000
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