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Th2Si3Tc

Alexandria ALEX

Alex-ID: agm003433461 · Space group: Fmmm (#69)

Basic Information

Formula
Th2Si3Tc
Alex-ID
agm003433461
Elements
3
Sites
12
Space group
Fmmm (#69)
Crystal system
orthorhombic
Volume
249.55
ų
Cell a
5.8902
Å
Cell b
5.8902
Å
Cell c
8.2955
Å
α angle
110.44
°
β angle
110.44
°
γ angle
90.92
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Th2Si3Tc
Th
4.00 · 33.3%
Si
6.00 · 50.0%
Tc
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0195
eV/atom
Formation energy
-0.6838
eV/atom
Corrected total energy
-91.1651
eV
Raw total energy
-91.1651
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0550
eV
DOS at Fermi level
6.6817
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_132_spg69

Decomposition

ThSi Th2Si5Tc3

Computed at

2022-02-14 16:04:47.224026

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: agm003433461).

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 agm003433461
data_agm003433461
_cell_length_a     5.89022
_cell_length_b     5.89022
_cell_length_c     8.29546
_cell_angle_alpha  110.44449
_cell_angle_beta   110.44449
_cell_angle_gamma  90.92426
_cell_volume       249.54510
_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
  Th1 Th 0.25000 0.75000 0.50000 1.00000
  Th2 Th 0.73922 0.73922 1.00000 1.00000
  Th3 Th 0.75000 0.25000 0.50000 1.00000
  Th4 Th 0.26078 0.26078 0.00000 1.00000
  Si1 Si 0.32809 0.83873 0.16682 1.00000
  Si2 Si 0.16127 0.67191 0.83318 1.00000
  Si3 Si 0.67191 0.16127 0.83318 1.00000
  Si4 Si 0.83873 0.32809 0.16682 1.00000
  Si5 Si 0.16718 0.16718 0.33436 1.00000
  Si6 Si 0.83282 0.83282 0.66564 1.00000
  Tc1 Tc 0.66459 0.66459 0.32919 1.00000
  Tc2 Tc 0.33541 0.33541 0.67081 1.00000
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