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Tb4SiTe3

Alexandria ALEX

Alex-ID: agm003559617 · Space group: Cmmm (#65)

Alexandria Database API

Basic Information

Formula
Tb4SiTe3
Alex-ID
agm003559617
Elements
3
Sites
8
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
230.21
ų
Cell a
4.2873
Å
Cell b
7.5359
Å
Cell c
7.5359
Å
α angle
109.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb4SiTe3
Tb
4.00 · 50.0%
Si
1.00 · 12.5%
Te
3.00 · 37.5%

Energy & Stability

Energy above hull
0.0096
eV/atom
Formation energy
-1.2643
eV/atom
Corrected total energy
-43.4918
eV
Raw total energy
-43.4918
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0291
eV
DOS at Fermi level
3.6467
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4_8_spg65

Decomposition

Tb6SiTe5 Tb3SiTe2

Computed at

2022-03-23 02:45:47.511527

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: agm003559617).

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 agm003559617
data_agm003559617
_cell_length_a     4.28726
_cell_length_b     7.53593
_cell_length_c     7.53593
_cell_angle_alpha  109.00224
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       230.20658
_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 0.00000 0.22197 0.22197 1.00000
  Tb2 Tb 0.50000 0.76812 0.23188 1.00000
  Tb3 Tb 0.00000 0.77803 0.77803 1.00000
  Tb4 Tb 0.50000 0.23188 0.76812 1.00000
  Si1 Si 0.50000 0.00000 0.00000 1.00000
  Te1 Te 0.00000 0.00000 0.50000 1.00000
  Te2 Te 0.50000 0.50000 0.50000 1.00000
  Te3 Te 0.00000 0.50000 0.00000 1.00000
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