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Tb(Th2Sc)2

Alexandria ALEX

Alex-ID: agm005990396 · Space group: P4_2/mnm (#136)

Basic Information

Formula
Tb(Th2Sc)2
Alex-ID
agm005990396
Elements
3
Sites
14
Space group
P4_2/mnm (#136)
Crystal system
tetragonal
Volume
448.66
ų
Cell a
5.2467
Å
Cell b
9.2474
Å
Cell c
9.2474
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb(Th2Sc)2
Tb
2.00 · 14.3%
Th
8.00 · 57.1%
Sc
4.00 · 28.6%

Energy & Stability

Energy above hull
0.3196
eV/atom
Formation energy
0.3154
eV/atom
Corrected total energy
-89.5536
eV
Raw total energy
-89.5536
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
22.8042
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4_119_spg136

Decomposition

Tb2Th3 Th Sc

Computed at

2023-10-15 18:19:47

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: agm005990396).

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 agm005990396
data_agm005990396
_cell_length_a     5.24667
_cell_length_b     9.24736
_cell_length_c     9.24736
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       448.66216
_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 0.50000 0.00000 0.00000 1.00000
  Tb2 Tb 0.00000 0.50000 0.50000 1.00000
  Th1 Th 0.00000 0.11650 0.36248 1.00000
  Th2 Th 0.00000 0.88350 0.63752 1.00000
  Th3 Th 0.50000 0.13752 0.61650 1.00000
  Th4 Th 0.50000 0.86248 0.38350 1.00000
  Th5 Th 0.50000 0.38350 0.86248 1.00000
  Th6 Th 0.50000 0.61650 0.13752 1.00000
  Th7 Th 0.00000 0.36248 0.11650 1.00000
  Th8 Th 0.00000 0.63752 0.88350 1.00000
  Sc1 Sc 0.00000 0.19084 0.80916 1.00000
  Sc2 Sc 0.00000 0.80916 0.19084 1.00000
  Sc3 Sc 0.50000 0.69084 0.69084 1.00000
  Sc4 Sc 0.50000 0.30916 0.30916 1.00000
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