Navigation

HEAS Data Platform · Materials Science Database

Tb3Sc

Alexandria ALEX

Alex-ID: agm014689643 · Space group: R3m (#160)

Basic Information

Formula
Tb3Sc
Alex-ID
agm014689643
Elements
2
Sites
4
Space group
R3m (#160)
Crystal system
trigonal
Volume
120.08
ų
Cell a
11.4041
Å
Cell b
11.4041
Å
Cell c
11.4041
Å
α angle
17.73
°
β angle
17.73
°
γ angle
17.73
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb3Sc
Tb
3.00 · 75.0%
Sc
1.00 · 25.0%

Energy & Stability

Energy above hull
0.0273
eV/atom
Formation energy
0.0273
eV/atom
Corrected total energy
-20.1192
eV
Raw total energy
-20.1192
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0439
eV
DOS at Fermi level
5.3602
Total magnetisation
0.0024
μB

Additional Information

Prototype ID

AB3_126_spg12

Decomposition

Sc Tb

Computed at

2025-04-16 17:54:57

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: agm014689643).

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 agm014689643
data_agm014689643
_cell_length_a     11.40411
_cell_length_b     11.40411
_cell_length_c     11.40411
_cell_angle_alpha  17.73086
_cell_angle_beta   17.73086
_cell_angle_gamma  17.73086
_cell_volume       120.08059
_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 0.08635 0.08635 0.08635 1.00000
  Tb2 Tb 0.24669 0.24669 0.24669 1.00000
  Tb3 Tb 0.66667 0.66667 0.66667 1.00000
  Sc1 Sc 0.50027 0.50027 0.50027 1.00000
Get direct link