Navigation

HEAS Data Platform · Materials Science Database

TcSnH5

Alexandria ALEX

Alex-ID: agm005779534 · Space group: I-4m2 (#119)

Basic Information

Formula
TcSnH5
Alex-ID
agm005779534
Elements
3
Sites
7
Space group
I-4m2 (#119)
Crystal system
tetragonal
Volume
61.34
ų
Cell a
3.8014
Å
Cell b
4.4440
Å
Cell c
4.4440
Å
α angle
79.52
°
β angle
64.68
°
γ angle
64.68
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TcSnH5
Tc
1.00 · 14.3%
Sn
1.00 · 14.3%
H
5.00 · 71.4%

Energy & Stability

Energy above hull
0.2822
eV/atom
Formation energy
0.2309
eV/atom
Corrected total energy
-28.9513
eV
Raw total energy
-28.9513
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0271
eV
DOS at Fermi level
2.6338
Total magnetisation
0.0002
μB

Additional Information

Prototype ID

ABC5_327_spg44

Decomposition

Tc4H3 SnH2 H2

Computed at

2023-07-10 01:01:53.590265

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: agm005779534).

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 agm005779534
data_agm005779534
_cell_length_a     3.80143
_cell_length_b     4.44398
_cell_length_c     4.44398
_cell_angle_alpha  79.52280
_cell_angle_beta   64.67799
_cell_angle_gamma  64.67799
_cell_volume       61.34075
_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 0.53990 0.50000 0.50000 1.00000
  Sn1 Sn 0.78937 1.00000 1.00000 1.00000
  H1 H 0.97260 0.22228 0.22228 1.00000
  H2 H 0.04160 0.50000 0.50000 1.00000
  H3 H 0.41715 0.77772 0.77772 1.00000
  H4 H 0.38504 0.22274 0.77726 1.00000
  H5 H 0.38504 0.77726 0.22274 1.00000
Get direct link