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Tb3Si4

Alexandria ALEX

Alex-ID: agm011498052 · Space group: C2/m (#12)

Basic Information

Formula
Tb3Si4
Alex-ID
agm011498052
Elements
2
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
145.69
ų
Cell a
5.6800
Å
Cell b
5.6800
Å
Cell c
7.3320
Å
α angle
67.32
°
β angle
67.32
°
γ angle
42.58
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb3Si4
Tb
3.00 · 42.9%
Si
4.00 · 57.1%

Energy & Stability

Energy above hull
0.0217
eV/atom
Formation energy
-0.7296
eV/atom
Corrected total energy
-40.6962
eV
Raw total energy
-40.6962
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.0425
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B4_2161_spg5

Decomposition

Tb10Si17 TbSi

Computed at

2024-05-10 14:53:01.052291

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: agm011498052).

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 agm011498052
data_agm011498052
_cell_length_a     5.67996
_cell_length_b     5.67996
_cell_length_c     7.33199
_cell_angle_alpha  67.32016
_cell_angle_beta   67.32016
_cell_angle_gamma  42.57501
_cell_volume       145.68982
_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 0.31511 0.31511 0.63800 1.00000
  Tb2 Tb 0.68489 0.68489 0.36200 1.00000
  Tb3 Tb 0.50000 0.50000 0.00000 1.00000
  Si1 Si 0.80983 0.80983 0.92503 1.00000
  Si2 Si 0.19017 0.19017 0.07497 1.00000
  Si3 Si 0.96873 0.96873 0.34902 1.00000
  Si4 Si 0.03127 0.03127 0.65098 1.00000
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