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Th2SiTc

Alexandria ALEX

Alex-ID: agm003629068 · Space group: P2_1/m (#11)

Alexandria Database API

Basic Information

Formula
Th2SiTc
Alex-ID
agm003629068
Elements
3
Sites
8
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
190.75
ų
Cell a
4.0343
Å
Cell b
5.9193
Å
Cell c
8.5548
Å
α angle
110.98
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Th2SiTc
Th
4.00 · 50.0%
Si
2.00 · 25.0%
Tc
2.00 · 25.0%

Energy & Stability

Energy above hull
0.0787
eV/atom
Formation energy
-0.4433
eV/atom
Corrected total energy
-64.8143
eV
Raw total energy
-64.8143
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0164
eV
DOS at Fermi level
8.9792
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_4529_spg11

Decomposition

Th3Si2 ThSiTc Th7Tc3

Computed at

2022-04-15 02:50:02.025860

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: agm003629068).

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 agm003629068
data_agm003629068
_cell_length_a     4.03426
_cell_length_b     5.91926
_cell_length_c     8.55480
_cell_angle_alpha  110.97696
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       190.74828
_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 0.75000 0.22161 0.43993 1.00000
  Th2 Th 0.25000 0.77839 0.56007 1.00000
  Th3 Th 0.25000 0.78934 0.08578 1.00000
  Th4 Th 0.75000 0.21066 0.91422 1.00000
  Si1 Si 0.25000 0.36091 0.21031 1.00000
  Si2 Si 0.75000 0.63909 0.78969 1.00000
  Tc1 Tc 0.75000 0.65401 0.28598 1.00000
  Tc2 Tc 0.25000 0.34599 0.71402 1.00000
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