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Tb5Sc5Si6

Alexandria ALEX

Alex-ID: agm017057445 · Space group: Amm2 (#38)

Basic Information

Formula
Tb5Sc5Si6
Alex-ID
agm017057445
Elements
3
Sites
16
Space group
Amm2 (#38)
Crystal system
orthorhombic
Volume
353.79
ų
Cell a
8.2244
Å
Cell b
8.2244
Å
Cell c
6.0156
Å
α angle
90.00
°
β angle
90.00
°
γ angle
119.60
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb5Sc5Si6
Tb
5.00 · 31.3%
Sc
5.00 · 31.3%
Si
6.00 · 37.5%

Energy & Stability

Energy above hull
0.0174
eV/atom
Formation energy
-0.7139
eV/atom
Corrected total energy
-98.7801
eV
Raw total energy
-98.7801
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0102
eV
DOS at Fermi level
15.0044
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A5B5C6_5_spg38

Decomposition

Tb2ScSi2 Sc5Si3 Tb

Computed at

2024-12-04 12:45:46

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: agm017057445).

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 agm017057445
data_agm017057445
_cell_length_a     8.22438
_cell_length_b     8.22438
_cell_length_c     6.01562
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  119.60229
_cell_volume       353.78903
_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 0.00035 0.75422 0.50000 1.00000
  Tb2 Tb 0.75422 0.00035 0.50000 1.00000
  Tb3 Tb 0.75109 0.75109 0.00000 1.00000
  Tb4 Tb 0.00202 0.24551 0.00000 1.00000
  Tb5 Tb 0.24551 0.00202 0.00000 1.00000
  Sc1 Sc 0.66524 0.33268 0.25057 1.00000
  Sc2 Sc 0.33268 0.66524 0.25057 1.00000
  Sc3 Sc 0.33268 0.66524 0.74943 1.00000
  Sc4 Sc 0.66524 0.33268 0.74943 1.00000
  Sc5 Sc 0.25069 0.25069 0.50000 1.00000
  Si1 Si 0.59507 0.59507 0.50000 1.00000
  Si2 Si 0.00792 0.39697 0.50000 1.00000
  Si3 Si 0.39697 0.00792 0.50000 1.00000
  Si4 Si 0.40006 0.40006 0.00000 1.00000
  Si5 Si 0.00140 0.60133 0.00000 1.00000
  Si6 Si 0.60133 0.00140 0.00000 1.00000
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