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Si2Tc

Alexandria ALEX

Alex-ID: agm005430010 · Space group: I4/mcm (#140)

Basic Information

Formula
Si2Tc
Alex-ID
agm005430010
Elements
2
Sites
6
Space group
I4/mcm (#140)
Crystal system
tetragonal
Volume
87.94
ų
Cell a
4.8699
Å
Cell b
4.8699
Å
Cell c
4.8699
Å
α angle
106.15
°
β angle
106.15
°
γ angle
116.35
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Si2Tc
Si
4.00 · 66.7%
Tc
2.00 · 33.3%

Energy & Stability

Energy above hull
0.3163
eV/atom
Formation energy
-0.2079
eV/atom
Corrected total energy
-43.6715
eV
Raw total energy
-43.6715
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
2.9729
Total magnetisation
0.0002
μB

Additional Information

Prototype ID

AB2_36_spg12

Decomposition

Si7Tc4 Si

Computed at

2023-03-21 22:28:21.697790

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: agm005430010).

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 agm005430010
data_agm005430010
_cell_length_a     4.86995
_cell_length_b     4.86995
_cell_length_c     4.86995
_cell_angle_alpha  106.14515
_cell_angle_beta   106.14515
_cell_angle_gamma  116.35020
_cell_volume       87.93784
_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
  Si1 Si 0.14540 0.35460 0.50000 1.00000
  Si2 Si 0.85460 0.64540 0.50000 1.00000
  Si3 Si 0.64540 0.14540 0.79079 1.00000
  Si4 Si 0.35460 0.85460 0.20921 1.00000
  Tc1 Tc 0.75000 0.75000 0.00000 1.00000
  Tc2 Tc 0.25000 0.25000 0.00000 1.00000
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