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Th4Si2Tc

Alexandria ALEX

Alex-ID: agm003458080 · Space group: I4_1/amd (#141)

Basic Information

Formula
Th4Si2Tc
Alex-ID
agm003458080
Elements
3
Sites
14
Space group
I4_1/amd (#141)
Crystal system
tetragonal
Volume
390.71
ų
Cell a
7.9809
Å
Cell b
7.9808
Å
Cell c
7.9810
Å
α angle
110.84
°
β angle
110.74
°
γ angle
106.87
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Th4Si2Tc
Th
8.00 · 57.1%
Si
4.00 · 28.6%
Tc
2.00 · 14.3%

Energy & Stability

Energy above hull
0.2670
eV/atom
Formation energy
-0.2728
eV/atom
Corrected total energy
-105.6226
eV
Raw total energy
-105.6226
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
13.1114
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4_926_spg15

Decomposition

Th3Si2 ThSiTc Th7Tc3

Computed at

2022-02-19 20:30:46.244224

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: agm003458080).

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 agm003458080
data_agm003458080
_cell_length_a     7.98085
_cell_length_b     7.98081
_cell_length_c     7.98097
_cell_angle_alpha  110.83610
_cell_angle_beta   110.74296
_cell_angle_gamma  106.86607
_cell_volume       390.71238
_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 0.93244 0.23048 0.29784 1.00000
  Th2 Th 0.31734 0.51952 0.20195 1.00000
  Th3 Th 0.93264 0.63460 0.70216 1.00000
  Th4 Th 0.76960 0.06739 0.70200 1.00000
  Th5 Th 0.36540 0.06760 0.29800 1.00000
  Th6 Th 0.31758 0.11539 0.79805 1.00000
  Th7 Th 0.48035 0.68238 0.79774 1.00000
  Th8 Th 0.88464 0.68261 0.20226 1.00000
  Si1 Si 0.62514 0.37500 0.75014 1.00000
  Si2 Si 0.62485 0.87499 0.24986 1.00000
  Si3 Si 0.62502 0.37515 0.25016 1.00000
  Si4 Si 0.12498 0.37485 0.74983 1.00000
  Tc1 Tc 0.24969 0.74968 0.50000 1.00000
  Tc2 Tc 0.00035 0.00035 0.00001 1.00000
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