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TbRe3Si2

Alexandria ALEX

Alex-ID: agm005865751 · Space group: Immm (#71)

Basic Information

Formula
TbRe3Si2
Alex-ID
agm005865751
Elements
3
Sites
12
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
201.46
ų
Cell a
4.0772
Å
Cell b
7.6817
Å
Cell c
7.6811
Å
α angle
61.71
°
β angle
74.61
°
γ angle
74.61
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TbRe3Si2
Tb
2.00 · 16.7%
Re
6.00 · 50.0%
Si
4.00 · 33.3%

Energy & Stability

Energy above hull
0.4053
eV/atom
Formation energy
-0.0797
eV/atom
Corrected total energy
-106.6021
eV
Raw total energy
-106.6021
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0054
eV
DOS at Fermi level
6.9651
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_848_spg71

Decomposition

Tb2Re3Si5 Tb(Re2Si)2 TbSi

Computed at

2023-08-29 22:21:26.697486

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: agm005865751).

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 agm005865751
data_agm005865751
_cell_length_a     4.07716
_cell_length_b     7.68168
_cell_length_c     7.68108
_cell_angle_alpha  61.71086
_cell_angle_beta   74.60909
_cell_angle_gamma  74.61031
_cell_volume       201.45853
_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 0.87316 0.12674 0.12695 1.00000
  Tb2 Tb 0.12684 0.87326 0.87305 1.00000
  Re1 Re 0.31087 0.48292 0.89534 1.00000
  Re2 Re 0.99997 0.34828 0.65178 1.00000
  Re3 Re 0.68903 0.10478 0.51716 1.00000
  Re4 Re 0.31097 0.89522 0.48284 1.00000
  Re5 Re 0.00003 0.65172 0.34822 1.00000
  Re6 Re 0.68913 0.51708 0.10466 1.00000
  Si1 Si 0.49994 0.19075 0.80938 1.00000
  Si2 Si 0.50006 0.80925 0.19062 1.00000
  Si3 Si 0.81352 0.68651 0.68644 1.00000
  Si4 Si 0.18648 0.31349 0.31356 1.00000
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