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Tb2Sc5

Alexandria ALEX

Alex-ID: agm003288552 · Space group: R-3m (#166)

Basic Information

Formula
Tb2Sc5
Alex-ID
agm003288552
Elements
2
Sites
7
Space group
R-3m (#166)
Crystal system
trigonal
Volume
187.21
ų
Cell a
5.3105
Å
Cell b
5.3105
Å
Cell c
8.2556
Å
α angle
71.24
°
β angle
71.24
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb2Sc5
Tb
2.00 · 28.6%
Sc
5.00 · 71.4%

Energy & Stability

Energy above hull
0.1313
eV/atom
Formation energy
0.1313
eV/atom
Corrected total energy
-40.0034
eV
Raw total energy
-40.0034
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
16.6829
Total magnetisation
-0.0050
μB

Additional Information

Prototype ID

A2B5_6_spg166

Decomposition

Sc Tb

Computed at

2022-01-16 13:47:49.979407

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: agm003288552).

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 agm003288552
data_agm003288552
_cell_length_a     5.31053
_cell_length_b     5.31053
_cell_length_c     8.25559
_cell_angle_alpha  71.23833
_cell_angle_beta   71.23833
_cell_angle_gamma  60.00000
_cell_volume       187.20827
_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 0.63682 0.63682 0.08953 1.00000
  Tb2 Tb 0.36318 0.36318 0.91047 1.00000
  Sc1 Sc 0.07406 0.07406 0.77781 1.00000
  Sc2 Sc 0.78891 0.78891 0.63326 1.00000
  Sc3 Sc 0.50000 0.50000 0.50000 1.00000
  Sc4 Sc 0.21109 0.21109 0.36674 1.00000
  Sc5 Sc 0.92594 0.92594 0.22219 1.00000
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