Navigation

HEAS Data Platform · Materials Science Database

Tb6Th2Sc

Alexandria ALEX

Alex-ID: agm005636614 · Space group: C2/m (#12)

Basic Information

Formula
Tb6Th2Sc
Alex-ID
agm005636614
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
281.01
ų
Cell a
5.0390
Å
Cell b
6.1095
Å
Cell c
27.4328
Å
α angle
148.00
°
β angle
90.00
°
γ angle
114.35
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb6Th2Sc
Tb
6.00 · 66.7%
Th
2.00 · 22.2%
Sc
1.00 · 11.1%

Energy & Stability

Energy above hull
0.0576
eV/atom
Formation energy
0.0521
eV/atom
Corrected total energy
-48.5012
eV
Raw total energy
-48.5012
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
12.4118
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

AB2C6_2801_spg12

Decomposition

Tb Tb2Th Sc

Computed at

2023-07-09 12:51:23.610909

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: agm005636614).

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 agm005636614
data_agm005636614
_cell_length_a     5.03901
_cell_length_b     6.10954
_cell_length_c     27.43279
_cell_angle_alpha  148.00245
_cell_angle_beta   90.00006
_cell_angle_gamma  114.35492
_cell_volume       281.00895
_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 0.22922 0.45844 0.44619 1.00000
  Tb2 Tb 0.77078 0.54156 0.55381 1.00000
  Tb3 Tb 0.89525 0.79048 0.77948 1.00000
  Tb4 Tb 0.55483 0.10967 0.11029 1.00000
  Tb5 Tb 0.10475 0.20952 0.22052 1.00000
  Tb6 Tb 0.44517 0.89033 0.88971 1.00000
  Th1 Th 0.65760 0.31521 0.32994 1.00000
  Th2 Th 0.34240 0.68479 0.67006 1.00000
  Sc1 Sc 0.00000 0.00000 0.00000 1.00000
Get direct link