Navigation

HEAS Data Platform · Materials Science Database

Ti2SnH6

Alexandria ALEX

Alex-ID: agm007307318 · Space group: Immm (#71)

Basic Information

Formula
Ti2SnH6
Alex-ID
agm007307318
Elements
3
Sites
9
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
76.37
ų
Cell a
5.3756
Å
Cell b
5.3756
Å
Cell c
5.3756
Å
α angle
144.10
°
β angle
121.50
°
γ angle
70.57
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ti2SnH6
Ti
2.00 · 22.2%
Sn
1.00 · 11.1%
H
6.00 · 66.7%

Energy & Stability

Energy above hull
0.1964
eV/atom
Formation energy
-0.2054
eV/atom
Corrected total energy
-41.0794
eV
Raw total energy
-41.0794
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1011
eV
DOS at Fermi level
1.9355
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_605_spg71

Decomposition

SnH2 TiH2

Computed at

2024-07-09 20:02:46.481211

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: agm007307318).

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 agm007307318
data_agm007307318
_cell_length_a     5.37560
_cell_length_b     5.37560
_cell_length_c     5.37560
_cell_angle_alpha  144.10282
_cell_angle_beta   121.50488
_cell_angle_gamma  70.57081
_cell_volume       76.36634
_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
  Ti1 Ti 0.81705 0.81705 0.00000 1.00000
  Ti2 Ti 0.18295 0.18295 0.00000 1.00000
  Sn1 Sn 0.50000 0.50000 0.00000 1.00000
  H1 H 0.95931 0.28165 0.67766 1.00000
  H2 H 0.39601 0.71835 0.67766 1.00000
  H3 H 0.04069 0.71835 0.32234 1.00000
  H4 H 0.19167 0.00000 0.19167 1.00000
  H5 H 0.60399 0.28165 0.32234 1.00000
  H6 H 0.80833 0.00000 0.80833 1.00000
Get direct link