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Tb(SiTc)3

Alexandria ALEX

Alex-ID: agm005950776 · Space group: P2_1/m (#11)

Basic Information

Formula
Tb(SiTc)3
Alex-ID
agm005950776
Elements
3
Sites
14
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
235.33
ų
Cell a
4.2325
Å
Cell b
7.3681
Å
Cell c
9.6309
Å
α angle
128.41
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb(SiTc)3
Tb
2.00 · 14.3%
Si
6.00 · 42.9%
Tc
6.00 · 42.9%

Energy & Stability

Energy above hull
0.1593
eV/atom
Formation energy
-0.4678
eV/atom
Corrected total energy
-110.5479
eV
Raw total energy
-110.5479
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0162
eV
DOS at Fermi level
9.8514
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C3_576_spg11

Decomposition

SiTc SiTc2 Tb2Si4Tc3

Computed at

2023-08-06 18:06:36.121223

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: agm005950776).

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 agm005950776
data_agm005950776
_cell_length_a     4.23251
_cell_length_b     7.36807
_cell_length_c     9.63086
_cell_angle_alpha  128.41472
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       235.32841
_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
  Tb1 Tb 0.75000 0.28179 0.61932 1.00000
  Tb2 Tb 0.25000 0.71821 0.38068 1.00000
  Si1 Si 0.75000 0.80538 0.20322 1.00000
  Si2 Si 0.75000 0.39465 0.09868 1.00000
  Si3 Si 0.75000 0.62806 0.55973 1.00000
  Si4 Si 0.25000 0.19462 0.79678 1.00000
  Si5 Si 0.25000 0.60535 0.90132 1.00000
  Si6 Si 0.25000 0.37194 0.44027 1.00000
  Tc1 Tc 0.75000 0.84246 0.95238 1.00000
  Tc2 Tc 0.75000 0.26040 0.27165 1.00000
  Tc3 Tc 0.75000 0.03281 0.79101 1.00000
  Tc4 Tc 0.25000 0.15754 0.04762 1.00000
  Tc5 Tc 0.25000 0.73960 0.72835 1.00000
  Tc6 Tc 0.25000 0.96719 0.20899 1.00000
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