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TbSiTc

Alexandria ALEX

Alex-ID: agm003608948 · Space group: P4/nmm (#129)

Basic Information

Formula
TbSiTc
Alex-ID
agm003608948
Elements
3
Sites
6
Space group
P4/nmm (#129)
Crystal system
tetragonal
Volume
120.50
ų
Cell a
4.3399
Å
Cell b
4.3399
Å
Cell c
6.3977
Å
α angle
90.00
°
β angle
90.00
°
γ angle
89.99
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TbSiTc
Tb
2.00 · 33.3%
Si
2.00 · 33.3%
Tc
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0384
eV/atom
Formation energy
-0.5897
eV/atom
Corrected total energy
-44.3806
eV
Raw total energy
-44.3806
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0177
eV
DOS at Fermi level
3.9949
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_17_spg129

Decomposition

Tb(SiTc2)2 Tb2Si2Tc TbTc2

Computed at

2022-03-15 15:09:21.324281

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: agm003608948).

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 agm003608948
data_agm003608948
_cell_length_a     4.33990
_cell_length_b     4.33990
_cell_length_c     6.39766
_cell_angle_alpha  89.99593
_cell_angle_beta   89.99553
_cell_angle_gamma  89.99450
_cell_volume       120.49800
_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 0.81359 0.86648 0.60514 1.00000
  Tb2 Tb 0.31357 0.36648 0.23406 1.00000
  Si1 Si 0.81358 0.86647 0.10611 1.00000
  Si2 Si 0.31359 0.36647 0.73310 1.00000
  Tc1 Tc 0.81362 0.36644 0.91960 1.00000
  Tc2 Tc 0.31357 0.86648 0.91961 1.00000
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