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Tb3ThSc2

Alexandria ALEX

Alex-ID: agm005597142 · Space group: C2/m (#12)

Basic Information

Formula
Tb3ThSc2
Alex-ID
agm005597142
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
353.83
ų
Cell a
4.9001
Å
Cell b
10.4335
Å
Cell c
19.9137
Å
α angle
21.76
°
β angle
82.93
°
γ angle
76.42
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb3ThSc2
Tb
6.00 · 50.0%
Th
2.00 · 16.7%
Sc
4.00 · 33.3%

Energy & Stability

Energy above hull
0.0596
eV/atom
Formation energy
0.0555
eV/atom
Corrected total energy
-67.2987
eV
Raw total energy
-67.2987
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0207
eV
DOS at Fermi level
19.7032
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_860_spg12

Decomposition

Tb Tb2Th Sc

Computed at

2023-08-24 22:17:02.238266

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: agm005597142).

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 agm005597142
data_agm005597142
_cell_length_a     4.90012
_cell_length_b     10.43349
_cell_length_c     19.91370
_cell_angle_alpha  21.75728
_cell_angle_beta   82.93278
_cell_angle_gamma  76.41861
_cell_volume       353.83209
_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 0.04074 0.21190 0.70663 1.00000
  Tb2 Tb 0.95926 0.78810 0.29337 1.00000
  Tb3 Tb 0.70705 0.54339 0.04250 1.00000
  Tb4 Tb 0.29295 0.45661 0.95750 1.00000
  Tb5 Tb 0.79087 0.96351 0.45476 1.00000
  Tb6 Tb 0.20913 0.03649 0.54524 1.00000
  Th1 Th 0.46071 0.28102 0.79756 1.00000
  Th2 Th 0.53929 0.71898 0.20244 1.00000
  Sc1 Sc 0.87947 0.36145 0.87961 1.00000
  Sc2 Sc 0.12053 0.63855 0.12039 1.00000
  Sc3 Sc 0.62460 0.12720 0.62361 1.00000
  Sc4 Sc 0.37540 0.87280 0.37639 1.00000
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