Navigation

HEAS Data Platform · Materials Science Database

Tb2Th4Sc3

Alexandria ALEX

Alex-ID: agm005659931 · Space group: C2/c (#15)

Basic Information

Formula
Tb2Th4Sc3
Alex-ID
agm005659931
Elements
3
Sites
18
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
532.42
ų
Cell a
5.9748
Å
Cell b
9.7190
Å
Cell c
9.7189
Å
α angle
72.23
°
β angle
83.67
°
γ angle
83.67
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb2Th4Sc3
Tb
4.00 · 22.2%
Th
8.00 · 44.4%
Sc
6.00 · 33.3%

Energy & Stability

Energy above hull
0.1318
eV/atom
Formation energy
0.1253
eV/atom
Corrected total energy
-113.6414
eV
Raw total energy
-113.6414
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0225
eV
DOS at Fermi level
28.3120
Total magnetisation
0.0003
μB

Additional Information

Prototype ID

A2B3C4_422_spg15

Decomposition

Tb2Th3 Th Sc

Computed at

2023-06-28 06:57:52.721804

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: agm005659931).

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 agm005659931
data_agm005659931
_cell_length_a     5.97482
_cell_length_b     9.71898
_cell_length_c     9.71895
_cell_angle_alpha  72.23391
_cell_angle_beta   83.66738
_cell_angle_gamma  83.66712
_cell_volume       532.42194
_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 0.65477 0.85606 0.58805 1.00000
  Tb2 Tb 0.84523 0.41195 0.14394 1.00000
  Tb3 Tb 0.34523 0.14394 0.41195 1.00000
  Tb4 Tb 0.15477 0.58805 0.85606 1.00000
  Th1 Th 0.51854 0.07824 0.81321 1.00000
  Th2 Th 0.98147 0.18679 0.92176 1.00000
  Th3 Th 0.48146 0.92176 0.18679 1.00000
  Th4 Th 0.01853 0.81321 0.07824 1.00000
  Th5 Th 0.19029 0.74184 0.47848 1.00000
  Th6 Th 0.30971 0.52152 0.25816 1.00000
  Th7 Th 0.80971 0.25816 0.52152 1.00000
  Th8 Th 0.69029 0.47848 0.74184 1.00000
  Sc1 Sc 0.07903 0.94959 0.72148 1.00000
  Sc2 Sc 0.42097 0.27852 0.05041 1.00000
  Sc3 Sc 0.92097 0.05041 0.27852 1.00000
  Sc4 Sc 0.57903 0.72148 0.94959 1.00000
  Sc5 Sc 0.25000 0.38666 0.61334 1.00000
  Sc6 Sc 0.75000 0.61334 0.38666 1.00000
Get direct link