Navigation

HEAS Data Platform · Materials Science Database

Tc2Sn2H5

Alexandria ALEX

Alex-ID: agm007187736 · Space group: C2/m (#12)

Basic Information

Formula
Tc2Sn2H5
Alex-ID
agm007187736
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
107.39
ų
Cell a
5.5417
Å
Cell b
5.5417
Å
Cell c
7.2482
Å
α angle
112.76
°
β angle
112.76
°
γ angle
31.80
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tc2Sn2H5
Tc
2.00 · 22.2%
Sn
2.00 · 22.2%
H
5.00 · 55.6%

Energy & Stability

Energy above hull
0.2635
eV/atom
Formation energy
0.1869
eV/atom
Corrected total energy
-43.2545
eV
Raw total energy
-43.2545
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.2757
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C5_301_spg12

Decomposition

Tc4H3 SnH2 Sn

Computed at

2024-03-15 19:47:31.683042

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: agm007187736).

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 agm007187736
data_agm007187736
_cell_length_a     5.54173
_cell_length_b     5.54173
_cell_length_c     7.24820
_cell_angle_alpha  112.76144
_cell_angle_beta   112.76144
_cell_angle_gamma  31.80127
_cell_volume       107.39283
_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
  Tc1 Tc 0.35568 0.35568 0.48218 1.00000
  Tc2 Tc 0.64432 0.64432 0.51782 1.00000
  Sn1 Sn 0.08179 0.08179 0.82200 1.00000
  Sn2 Sn 0.91821 0.91821 0.17800 1.00000
  H1 H 0.26377 0.26377 0.23326 1.00000
  H2 H 0.73623 0.73623 0.76674 1.00000
  H3 H 0.17066 0.17066 0.37999 1.00000
  H4 H 0.82934 0.82934 0.62001 1.00000
  H5 H 0.00000 0.00000 0.50000 1.00000
Get direct link