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Tb3SiTe2

Alexandria ALEX

Alex-ID: agm033446689 · Space group: Immm (#71)

Basic Information

Formula
Tb3SiTe2
Alex-ID
agm033446689
Elements
3
Sites
6
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
170.16
ų
Cell a
4.2738
Å
Cell b
6.0642
Å
Cell c
7.5373
Å
α angle
113.68
°
β angle
106.46
°
γ angle
89.92
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb3SiTe2
Tb
3.00 · 50.0%
Si
1.00 · 16.7%
Te
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0230
eV/atom
Formation energy
-1.2180
eV/atom
Corrected total energy
-32.9116
eV
Raw total energy
-32.9116
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.0366
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_2027_spg8

Decomposition

Tb3SiTe2

Computed at

2025-04-15 09:36:26

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: agm033446689).

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 agm033446689
data_agm033446689
_cell_length_a     4.27384
_cell_length_b     6.06418
_cell_length_c     7.53734
_cell_angle_alpha  113.68065
_cell_angle_beta   106.46261
_cell_angle_gamma  89.91612
_cell_volume       170.15552
_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 0.50000 0.50000 0.00000 1.00000
  Tb2 Tb 0.14422 0.14441 0.28957 1.00000
  Tb3 Tb 0.85578 0.85559 0.71043 1.00000
  Si1 Si 0.50000 0.00000 0.00000 1.00000
  Te1 Te 0.17450 0.67347 0.34754 1.00000
  Te2 Te 0.82550 0.32653 0.65246 1.00000
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