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Tc(SnH3)2

Alexandria ALEX

Alex-ID: agm005777587 · Space group: Fm-3m (#225)

Basic Information

Formula
Tc(SnH3)2
Alex-ID
agm005777587
Elements
3
Sites
18
Space group
Fm-3m (#225)
Crystal system
cubic
Volume
178.09
ų
Cell a
5.0150
Å
Cell b
5.0167
Å
Cell c
7.0788
Å
α angle
90.00
°
β angle
89.94
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tc(SnH3)2
Tc
2.00 · 11.1%
Sn
4.00 · 22.2%
H
12.00 · 66.7%

Energy & Stability

Energy above hull
0.1758
eV/atom
Formation energy
0.1236
eV/atom
Corrected total energy
-73.3958
eV
Raw total energy
-73.3958
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.0438
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_729_spg225

Decomposition

Tc4H3 SnH2 H2

Computed at

2023-07-07 09:32:10.710112

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: agm005777587).

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 agm005777587
data_agm005777587
_cell_length_a     5.01500
_cell_length_b     5.01668
_cell_length_c     7.07885
_cell_angle_alpha  90.00000
_cell_angle_beta   89.93946
_cell_angle_gamma  90.00000
_cell_volume       178.09435
_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 0.50000 0.50000 0.00000 1.00000
  Tc2 Tc 0.00000 0.00000 0.50000 1.00000
  Sn1 Sn 0.00015 0.50001 0.75000 1.00000
  Sn2 Sn 0.49985 0.00001 0.75000 1.00000
  Sn3 Sn 0.50015 0.99999 0.25000 1.00000
  Sn4 Sn 0.99985 0.49999 0.25000 1.00000
  H1 H 0.00004 0.99997 0.24668 1.00000
  H2 H 0.74721 0.74722 0.50022 1.00000
  H3 H 0.75285 0.75281 0.99979 1.00000
  H4 H 0.74715 0.25281 0.50021 1.00000
  H5 H 0.75279 0.24722 0.99978 1.00000
  H6 H 0.49996 0.49997 0.25332 1.00000
  H7 H 0.99996 0.00003 0.75332 1.00000
  H8 H 0.25279 0.25278 0.49978 1.00000
  H9 H 0.24715 0.24719 0.00021 1.00000
  H10 H 0.25285 0.74719 0.49979 1.00000
  H11 H 0.24721 0.75278 0.00022 1.00000
  H12 H 0.50004 0.50003 0.74668 1.00000
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