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Tb4Si2Sb

Alexandria ALEX

Alex-ID: agm003458073 · Space group: I4_1/amd (#141)

Basic Information

Formula
Tb4Si2Sb
Alex-ID
agm003458073
Elements
3
Sites
14
Space group
I4_1/amd (#141)
Crystal system
tetragonal
Volume
407.02
ų
Cell a
8.0856
Å
Cell b
8.0856
Å
Cell c
8.0868
Å
α angle
109.44
°
β angle
109.46
°
γ angle
109.50
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb4Si2Sb
Tb
8.00 · 57.1%
Si
4.00 · 28.6%
Sb
2.00 · 14.3%

Energy & Stability

Energy above hull
0.2119
eV/atom
Formation energy
-0.6334
eV/atom
Corrected total energy
-75.8629
eV
Raw total energy
-75.8629
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
11.4987
Total magnetisation
0.0007
μB

Additional Information

Prototype ID

AB2C4_1125_spg15

Decomposition

Tb5Si3 Tb5(SiSb)2 TbSi

Computed at

2022-02-19 20:13:29.130922

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: agm003458073).

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 agm003458073
data_agm003458073
_cell_length_a     8.08560
_cell_length_b     8.08562
_cell_length_c     8.08683
_cell_angle_alpha  109.44485
_cell_angle_beta   109.46356
_cell_angle_gamma  109.49977
_cell_volume       407.01557
_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 0.91704 0.23623 0.31909 1.00000
  Tb2 Tb 0.33287 0.51378 0.18082 1.00000
  Tb3 Tb 0.91714 0.59796 0.68091 1.00000
  Tb4 Tb 0.76380 0.08289 0.68085 1.00000
  Tb5 Tb 0.40203 0.08295 0.31915 1.00000
  Tb6 Tb 0.33295 0.15204 0.81917 1.00000
  Tb7 Tb 0.48619 0.66702 0.81905 1.00000
  Tb8 Tb 0.84797 0.66714 0.18095 1.00000
  Si1 Si 0.62510 0.37500 0.75009 1.00000
  Si2 Si 0.62491 0.87501 0.24991 1.00000
  Si3 Si 0.62500 0.37510 0.25011 1.00000
  Si4 Si 0.12499 0.37489 0.74989 1.00000
  Sb1 Sb 0.25007 0.75007 0.50000 1.00000
  Sb2 Sb 0.99992 0.99992 0.00000 1.00000
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