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Tb6Sc

Alexandria ALEX

Alex-ID: agm014304736 · Space group: R-3m (#166)

Basic Information

Formula
Tb6Sc
Alex-ID
agm014304736
Elements
2
Sites
7
Space group
R-3m (#166)
Crystal system
trigonal
Volume
217.93
ų
Cell a
19.6855
Å
Cell b
19.6855
Å
Cell c
19.6855
Å
α angle
10.45
°
β angle
10.45
°
γ angle
10.45
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb6Sc
Tb
6.00 · 85.7%
Sc
1.00 · 14.3%

Energy & Stability

Energy above hull
0.0412
eV/atom
Formation energy
0.0412
eV/atom
Corrected total energy
-33.8370
eV
Raw total energy
-33.8370
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
12.0354
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

AB6_50_spg166

Decomposition

Sc Tb

Computed at

2025-05-22 22:28:22

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: agm014304736).

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 agm014304736
data_agm014304736
_cell_length_a     19.68546
_cell_length_b     19.68546
_cell_length_c     19.68546
_cell_angle_alpha  10.44978
_cell_angle_beta   10.44978
_cell_angle_gamma  10.44978
_cell_volume       217.93054
_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 0.80946 0.80946 0.80946 1.00000
  Tb2 Tb 0.19054 0.19054 0.19054 1.00000
  Tb3 Tb 0.62134 0.62134 0.62134 1.00000
  Tb4 Tb 0.90586 0.90586 0.90586 1.00000
  Tb5 Tb 0.37866 0.37866 0.37866 1.00000
  Tb6 Tb 0.09414 0.09414 0.09414 1.00000
  Sc1 Sc 0.00000 0.00000 0.00000 1.00000
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