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Tc6Sn

Alexandria ALEX

Alex-ID: agm005405050 · Space group: Im-3m (#229)

Basic Information

Formula
Tc6Sn
Alex-ID
agm005405050
Elements
2
Sites
7
Space group
Im-3m (#229)
Crystal system
cubic
Volume
154.97
ų
Cell a
5.8607
Å
Cell b
5.8607
Å
Cell c
5.8607
Å
α angle
109.47
°
β angle
109.47
°
γ angle
109.47
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tc6Sn
Tc
6.00 · 85.7%
Sn
1.00 · 14.3%

Energy & Stability

Energy above hull
1.2292
eV/atom
Formation energy
1.2216
eV/atom
Corrected total energy
-57.6479
eV
Raw total energy
-57.6479
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.3362
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB6_105_spg229

Decomposition

TcSn2 Tc

Computed at

2022-12-15 20:02:22.664015

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: agm005405050).

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 agm005405050
data_agm005405050
_cell_length_a     5.86075
_cell_length_b     5.86075
_cell_length_c     5.86075
_cell_angle_alpha  109.47122
_cell_angle_beta   109.47122
_cell_angle_gamma  109.47122
_cell_volume       154.96617
_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 0.25000 0.75000 0.50000 1.00000
  Tc2 Tc 0.50000 0.75000 0.25000 1.00000
  Tc3 Tc 0.25000 0.50000 0.75000 1.00000
  Tc4 Tc 0.75000 0.25000 0.50000 1.00000
  Tc5 Tc 0.50000 0.25000 0.75000 1.00000
  Tc6 Tc 0.75000 0.50000 0.25000 1.00000
  Sn1 Sn 0.00000 0.00000 0.00000 1.00000
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