Navigation

HEAS Data Platform · Materials Science Database

Al2Sn2H7

Alexandria ALEX

Alex-ID: agm006308385 · Space group: C2/m (#12)

Basic Information

Formula
Al2Sn2H7
Alex-ID
agm006308385
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
171.80
ų
Cell a
4.4578
Å
Cell b
4.4578
Å
Cell c
11.4232
Å
α angle
61.80
°
β angle
61.80
°
γ angle
87.20
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Al2Sn2H7
Al
2.00 · 18.2%
Sn
2.00 · 18.2%
H
7.00 · 63.6%

Energy & Stability

Energy above hull
0.1885
eV/atom
Formation energy
0.0967
eV/atom
Corrected total energy
-37.1113
eV
Raw total energy
-37.1113
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
0.6659
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C7_939_spg12

Decomposition

SnH2 Sn AlH3

Computed at

2024-08-14 06:04:16.424713

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: agm006308385).

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 agm006308385
data_agm006308385
_cell_length_a     4.45776
_cell_length_b     4.45776
_cell_length_c     11.42316
_cell_angle_alpha  61.79950
_cell_angle_beta   61.79950
_cell_angle_gamma  87.20166
_cell_volume       171.79919
_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
  Al1 Al 0.98795 0.98795 0.65162 1.00000
  Al2 Al 0.01205 0.01205 0.34838 1.00000
  Sn1 Sn 0.25382 0.74618 0.00000 1.00000
  Sn2 Sn 0.74618 0.25382 0.00000 1.00000
  H1 H 0.03063 0.58711 0.74557 1.00000
  H2 H 0.41289 0.96937 0.25443 1.00000
  H3 H 0.96937 0.41289 0.25443 1.00000
  H4 H 0.58711 0.03063 0.74557 1.00000
  H5 H 0.00000 0.00000 0.50000 1.00000
  H6 H 0.29759 0.29759 0.57741 1.00000
  H7 H 0.70241 0.70241 0.42259 1.00000
Get direct link