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InSn2H3

Alexandria ALEX

Alex-ID: agm007376308 · Space group: P-1 (#2)

Basic Information

Formula
InSn2H3
Alex-ID
agm007376308
Elements
3
Sites
12
Space group
P-1 (#2)
Crystal system
triclinic
Volume
218.37
ų
Cell a
5.4045
Å
Cell b
6.6765
Å
Cell c
7.0821
Å
α angle
58.71
°
β angle
90.10
°
γ angle
89.89
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
InSn2H3
In
2.00 · 16.7%
Sn
4.00 · 33.3%
H
6.00 · 50.0%

Energy & Stability

Energy above hull
0.2479
eV/atom
Formation energy
0.2201
eV/atom
Corrected total energy
-38.3481
eV
Raw total energy
-38.3481
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0296
eV
DOS at Fermi level
1.6099
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_2467_spg11

Decomposition

SnH2 In Sn

Computed at

2024-08-14 01:30:01.993834

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: agm007376308).

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 agm007376308
data_agm007376308
_cell_length_a     5.40450
_cell_length_b     6.67653
_cell_length_c     7.08214
_cell_angle_alpha  58.70586
_cell_angle_beta   90.09957
_cell_angle_gamma  89.89368
_cell_volume       218.36667
_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 0.25846 0.04976 0.62586 1.00000
  In2 In 0.74154 0.95024 0.37414 1.00000
  Sn1 Sn 0.74600 0.35682 0.55654 1.00000
  Sn2 Sn 0.25400 0.64318 0.44346 1.00000
  Sn3 Sn 0.81186 0.74159 0.95536 1.00000
  Sn4 Sn 0.18814 0.25841 0.04464 1.00000
  H1 H 0.75702 0.45248 0.25222 1.00000
  H2 H 0.52311 0.24362 0.10148 1.00000
  H3 H 0.22885 0.08203 0.91488 1.00000
  H4 H 0.77115 0.91797 0.08512 1.00000
  H5 H 0.47689 0.75638 0.89852 1.00000
  H6 H 0.24298 0.54752 0.74778 1.00000
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