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Zn2Sn2H5

Alexandria ALEX

Alex-ID: agm007368487 · Space group: P1 (#1)

Basic Information

Formula
Zn2Sn2H5
Alex-ID
agm007368487
Elements
3
Sites
9
Space group
P1 (#1)
Crystal system
triclinic
Volume
133.33
ų
Cell a
2.9934
Å
Cell b
6.7193
Å
Cell c
7.5064
Å
α angle
115.62
°
β angle
80.46
°
γ angle
88.13
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zn2Sn2H5
Zn
2.00 · 22.2%
Sn
2.00 · 22.2%
H
5.00 · 55.6%

Energy & Stability

Energy above hull
0.2465
eV/atom
Formation energy
0.2126
eV/atom
Corrected total energy
-24.8474
eV
Raw total energy
-24.8474
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
0.3724
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C5_1071_spg2

Decomposition

SnH2 Sn ZnH2

Computed at

2024-02-09 07:30:01

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: agm007368487).

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 agm007368487
data_agm007368487
_cell_length_a     2.99344
_cell_length_b     6.71927
_cell_length_c     7.50640
_cell_angle_alpha  115.61763
_cell_angle_beta   80.46065
_cell_angle_gamma  88.12645
_cell_volume       133.33006
_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 0.35161 0.46351 0.84757 1.00000
  Zn2 Zn 0.71304 0.56961 0.15629 1.00000
  Sn1 Sn 0.05391 0.14698 0.27999 1.00000
  Sn2 Sn 0.37430 0.88176 0.68996 1.00000
  H1 H 0.40139 0.57255 0.68318 1.00000
  H2 H 0.04110 0.41276 0.24810 1.00000
  H3 H 0.35194 0.18519 0.71012 1.00000
  H4 H 0.50121 0.77011 0.39012 1.00000
  H5 H 0.21151 0.99754 0.99468 1.00000
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