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TiSn2H9

Alexandria ALEX

Alex-ID: agm101199899 · Space group: Pm (#6)

Basic Information

Formula
TiSn2H9
Alex-ID
agm101199899
Elements
3
Sites
12
Space group
Pm (#6)
Crystal system
monoclinic
Volume
132.93
ų
Cell a
6.8859
Å
Cell b
3.0184
Å
Cell c
7.9359
Å
α angle
90.00
°
β angle
126.30
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TiSn2H9
Ti
1.00 · 8.3%
Sn
2.00 · 16.7%
H
9.00 · 75.0%

Energy & Stability

Energy above hull
0.2186
eV/atom
Formation energy
0.0540
eV/atom
Corrected total energy
-44.4102
eV
Raw total energy
-44.4102
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.3901
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C9_1141_spg6

Decomposition

SnH2 H2 TiH2

Computed at

2025-06-13 15:57:39

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: agm101199899).

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 agm101199899
data_agm101199899
_cell_length_a     6.88589
_cell_length_b     3.01839
_cell_length_c     7.93591
_cell_angle_alpha  90.00000
_cell_angle_beta   126.29896
_cell_angle_gamma  90.00000
_cell_volume       132.93360
_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 0.89532 0.00000 0.75255 1.00000
  Sn1 Sn 0.52595 0.00000 0.26837 1.00000
  Sn2 Sn 0.48261 0.00000 0.80598 1.00000
  H1 H 0.04456 0.50000 0.32163 1.00000
  H2 H 0.68062 0.00000 0.11775 1.00000
  H3 H 0.57435 0.00000 0.58021 1.00000
  H4 H 0.05201 0.50000 0.97332 1.00000
  H5 H 0.07645 0.50000 0.76056 1.00000
  H6 H 0.17149 0.50000 0.35296 1.00000
  H7 H 0.90066 0.50000 0.93715 1.00000
  H8 H 0.86751 0.00000 0.50621 1.00000
  H9 H 0.72848 0.50000 0.62331 1.00000
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