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In2Sn2H7

Alexandria ALEX

Alex-ID: agm006328147 · Space group: C2/m (#12)

Basic Information

Formula
In2Sn2H7
Alex-ID
agm006328147
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
162.36
ų
Cell a
5.9390
Å
Cell b
5.9390
Å
Cell c
6.0191
Å
α angle
77.15
°
β angle
77.15
°
γ angle
121.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
In2Sn2H7
In
2.00 · 18.2%
Sn
2.00 · 18.2%
H
7.00 · 63.6%

Energy & Stability

Energy above hull
0.3874
eV/atom
Formation energy
0.3577
eV/atom
Corrected total energy
-32.2885
eV
Raw total energy
-32.2885
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.2007
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C7_258_spg12

Decomposition

SnH2 In InH2

Computed at

2024-08-07 22:58:44.382711

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: agm006328147).

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 agm006328147
data_agm006328147
_cell_length_a     5.93905
_cell_length_b     5.93905
_cell_length_c     6.01915
_cell_angle_alpha  77.15007
_cell_angle_beta   77.15007
_cell_angle_gamma  121.00487
_cell_volume       162.35520
_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
  In1 In 0.68477 0.31523 0.50000 1.00000
  In2 In 0.31523 0.68477 0.50000 1.00000
  Sn1 Sn 0.15608 0.15608 0.23047 1.00000
  Sn2 Sn 0.84392 0.84392 0.76953 1.00000
  H1 H 0.40079 0.03609 0.19223 1.00000
  H2 H 0.96391 0.59921 0.80777 1.00000
  H3 H 0.59921 0.96391 0.80777 1.00000
  H4 H 0.03609 0.40079 0.19223 1.00000
  H5 H 0.00000 0.00000 0.00000 1.00000
  H6 H 0.54274 0.54274 0.71800 1.00000
  H7 H 0.45726 0.45726 0.28200 1.00000
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