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Tb(ThSc3)2

Alexandria ALEX

Alex-ID: agm005636601 · Space group: P6/mmm (#191)

Basic Information

Formula
Tb(ThSc3)2
Alex-ID
agm005636601
Elements
3
Sites
9
Space group
P6/mmm (#191)
Crystal system
hexagonal
Volume
243.32
ų
Cell a
3.3260
Å
Cell b
9.7753
Å
Cell c
9.7753
Å
α angle
56.06
°
β angle
109.89
°
γ angle
109.89
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb(ThSc3)2
Tb
1.00 · 11.1%
Th
2.00 · 22.2%
Sc
6.00 · 66.7%

Energy & Stability

Energy above hull
0.0342
eV/atom
Formation energy
0.0310
eV/atom
Corrected total energy
-57.1873
eV
Raw total energy
-57.1872
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
15.2791
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

AB2C6_735_spg191

Decomposition

Tb2Th3 Th Sc

Computed at

2023-07-12 22:22:43.090998

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: agm005636601).

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 agm005636601
data_agm005636601
_cell_length_a     3.32603
_cell_length_b     9.77526
_cell_length_c     9.77525
_cell_angle_alpha  56.06447
_cell_angle_beta   109.88840
_cell_angle_gamma  109.88840
_cell_volume       243.31529
_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 0.00000 0.00000 0.00000 1.00000
  Th1 Th 0.33329 0.66668 0.66668 1.00000
  Th2 Th 0.66671 0.33332 0.33332 1.00000
  Sc1 Sc 0.83268 0.33394 0.00000 1.00000
  Sc2 Sc 0.16732 1.00000 0.66606 1.00000
  Sc3 Sc 0.16732 0.66606 1.00000 1.00000
  Sc4 Sc 0.50000 0.33408 0.66592 1.00000
  Sc5 Sc 0.83268 0.00000 0.33394 1.00000
  Sc6 Sc 0.50000 0.66592 0.33408 1.00000
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