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Tb3Si5

Alexandria ALEX

Alex-ID: agm005535152 · Space group: Fdd2 (#43)

Basic Information

Formula
Tb3Si5
Alex-ID
agm005535152
Elements
2
Sites
16
Space group
Fdd2 (#43)
Crystal system
orthorhombic
Volume
324.36
ų
Cell a
5.6646
Å
Cell b
7.3138
Å
Cell c
8.9515
Å
α angle
82.96
°
β angle
71.55
°
γ angle
67.22
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb3Si5
Tb
6.00 · 37.5%
Si
10.00 · 62.5%

Energy & Stability

Energy above hull
0.0098
eV/atom
Formation energy
-0.6846
eV/atom
Corrected total energy
-92.9782
eV
Raw total energy
-92.9782
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.2167
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B5_393_spg43

Decomposition

Tb10Si17 TbSi

Computed at

2023-05-28 01:22:52.510823

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: agm005535152).

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 agm005535152
data_agm005535152
_cell_length_a     5.66461
_cell_length_b     7.31383
_cell_length_c     8.95148
_cell_angle_alpha  82.96190
_cell_angle_beta   71.55427
_cell_angle_gamma  67.21631
_cell_volume       324.35594
_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 0.97483 0.38714 0.66213 1.00000
  Tb2 Tb 0.63803 0.38714 0.33787 1.00000
  Tb3 Tb 0.88696 0.88714 0.83787 1.00000
  Tb4 Tb 0.22590 0.88714 0.16213 1.00000
  Tb5 Tb 0.55179 0.89642 0.50000 1.00000
  Tb6 Tb 0.30179 0.39642 0.00000 1.00000
  Si1 Si 0.48769 0.72242 0.82844 1.00000
  Si2 Si 0.78989 0.72242 0.17156 1.00000
  Si3 Si 0.56613 0.22242 0.67156 1.00000
  Si4 Si 0.21145 0.22242 0.32844 1.00000
  Si5 Si 0.66171 0.07445 0.15141 1.00000
  Si6 Si 0.26384 0.07445 0.84859 1.00000
  Si7 Si 0.06312 0.57445 0.34859 1.00000
  Si8 Si 0.36243 0.57445 0.65141 1.00000
  Si9 Si 0.99071 0.01857 0.50000 1.00000
  Si10 Si 0.74071 0.51857 1.00000 1.00000
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