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Tc2Sn2Se

Alexandria ALEX

Alex-ID: agm003017002 · Space group: P4/mbm (#127)

Basic Information

Formula
Tc2Sn2Se
Alex-ID
agm003017002
Elements
3
Sites
10
Space group
P4/mbm (#127)
Crystal system
tetragonal
Volume
189.01
ų
Cell a
7.4616
Å
Cell b
7.4616
Å
Cell c
3.3948
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tc2Sn2Se
Sn
4.00 · 40.0%
Se
2.00 · 20.0%
Tc
4.00 · 40.0%

Energy & Stability

Energy above hull
0.4531
eV/atom
Formation energy
0.2682
eV/atom
Corrected total energy
-61.7745
eV
Raw total energy
-61.7745
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0027
eV
DOS at Fermi level
9.3159
Total magnetisation
0.9807
μB

Additional Information

Prototype ID

AB2C2_3_spg127

Decomposition

TcSn2 SnSe Tc

Computed at

2017-07-27 02:12:38

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: agm003017002).

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 agm003017002
data_agm003017002
_cell_length_a     7.46164
_cell_length_b     7.46164
_cell_length_c     3.39476
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       189.00721
_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
  Sn1 Sn 0.14774 0.64774 0.50000 1.00000
  Sn2 Sn 0.64774 0.85226 0.50000 1.00000
  Sn3 Sn 0.85226 0.35226 0.50000 1.00000
  Sn4 Sn 0.35226 0.14774 0.50000 1.00000
  Se1 Se 0.00000 0.00000 0.00000 1.00000
  Se2 Se 0.50000 0.50000 0.00000 1.00000
  Tc1 Tc 0.35048 0.85048 0.00000 1.00000
  Tc2 Tc 0.85048 0.64952 0.00000 1.00000
  Tc3 Tc 0.64952 0.14952 0.00000 1.00000
  Tc4 Tc 0.14952 0.35048 0.00000 1.00000
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