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Tb5(SiTe)2

Alexandria ALEX

Alex-ID: agm005563754 · Space group: Cmce (#64)

Alexandria Database API

Basic Information

Formula
Tb5(SiTe)2
Alex-ID
agm005563754
Elements
3
Sites
18
Space group
Cmce (#64)
Crystal system
orthorhombic
Volume
468.04
ų
Cell a
7.8078
Å
Cell b
7.8468
Å
Cell c
8.5791
Å
α angle
90.00
°
β angle
62.93
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb5(SiTe)2
Tb
10.00 · 55.6%
Si
4.00 · 22.2%
Te
4.00 · 22.2%

Energy & Stability

Energy above hull
0.0113
eV/atom
Formation energy
-1.0150
eV/atom
Corrected total energy
-98.8517
eV
Raw total energy
-98.8517
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
16.5099
Total magnetisation
0.0019
μB

Additional Information

Prototype ID

A2B2C5_59_spg64

Decomposition

Tb5Si3 Tb3SiTe2 Tb

Computed at

2023-06-03 09:32:28.562278

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: agm005563754).

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 agm005563754
data_agm005563754
_cell_length_a     7.80782
_cell_length_b     7.84676
_cell_length_c     8.57912
_cell_angle_alpha  90.00000
_cell_angle_beta   62.93199
_cell_angle_gamma  90.00000
_cell_volume       468.03746
_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 0.00000 0.00000 1.00000
  Tb2 Tb 0.50000 0.50000 0.00000 1.00000
  Tb3 Tb 0.45878 0.16637 0.75107 1.00000
  Tb4 Tb 0.79016 0.83363 0.75107 1.00000
  Tb5 Tb 0.29016 0.66637 0.75107 1.00000
  Tb6 Tb 0.95878 0.33363 0.75107 1.00000
  Tb7 Tb 0.54122 0.83363 0.24893 1.00000
  Tb8 Tb 0.20984 0.16637 0.24893 1.00000
  Tb9 Tb 0.70984 0.33363 0.24893 1.00000
  Tb10 Tb 0.04122 0.66637 0.24893 1.00000
  Si1 Si 0.13211 0.36948 1.00000 1.00000
  Si2 Si 0.86789 0.63052 0.00000 1.00000
  Si3 Si 0.36789 0.86948 0.00000 1.00000
  Si4 Si 0.63211 0.13052 1.00000 1.00000
  Te1 Te 0.20541 0.00000 0.58918 1.00000
  Te2 Te 0.70541 0.50000 0.58918 1.00000
  Te3 Te 0.79459 0.00000 0.41082 1.00000
  Te4 Te 0.29459 0.50000 0.41082 1.00000
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