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HEAS Data Platform · Materials Science Database

Tb5Si3B

Alexandria ALEX

Alex-ID: agm005243284 · Space group: P6_3/mcm (#193)

Basic Information

Formula
Tb5Si3B
Alex-ID
agm005243284
Elements
3
Sites
18
Space group
P6_3/mcm (#193)
Crystal system
hexagonal
Volume
408.56
ų
Cell a
8.5987
Å
Cell b
8.5987
Å
Cell c
6.3806
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb5Si3B
Tb
10.00 · 55.6%
Si
6.00 · 33.3%
B
2.00 · 11.1%

Energy & Stability

Energy above hull
0.1636
eV/atom
Formation energy
-0.5170
eV/atom
Corrected total energy
-101.5225
eV
Raw total energy
-101.5225
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
16.0124
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

AB3C5_8_spg193

Decomposition

TbSi Tb5(SiB4)2 Tb5Si3

Computed at

2023-05-07 12:17:24.704666

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: agm005243284).

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 agm005243284
data_agm005243284
_cell_length_a     8.59869
_cell_length_b     8.59869
_cell_length_c     6.38058
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       408.55922
_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 0.66667 0.33333 0.00000 1.00000
  Tb2 Tb 0.33333 0.66667 0.00000 1.00000
  Tb3 Tb 0.33333 0.66667 0.50000 1.00000
  Tb4 Tb 0.66667 0.33333 0.50000 1.00000
  Tb5 Tb 0.75974 0.75974 0.75000 1.00000
  Tb6 Tb 0.24026 0.00000 0.75000 1.00000
  Tb7 Tb 0.00000 0.24026 0.75000 1.00000
  Tb8 Tb 0.24026 0.24026 0.25000 1.00000
  Tb9 Tb 0.75974 0.00000 0.25000 1.00000
  Tb10 Tb 0.00000 0.75974 0.25000 1.00000
  Si1 Si 0.39826 0.39826 0.75000 1.00000
  Si2 Si 0.60174 0.00000 0.75000 1.00000
  Si3 Si 0.00000 0.60174 0.75000 1.00000
  Si4 Si 0.60174 0.60174 0.25000 1.00000
  Si5 Si 0.39826 0.00000 0.25000 1.00000
  Si6 Si 0.00000 0.39826 0.25000 1.00000
  B1 B 0.00000 0.00000 0.00000 1.00000
  B2 B 0.00000 0.00000 0.50000 1.00000
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