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Tb2ThSc4

Alexandria ALEX

Alex-ID: agm017250169 · Space group: C2/m (#12)

Basic Information

Formula
Tb2ThSc4
Alex-ID
agm017250169
Elements
3
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
193.75
ų
Cell a
8.0573
Å
Cell b
8.0573
Å
Cell c
8.3697
Å
α angle
61.24
°
β angle
118.76
°
γ angle
155.82
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb2ThSc4
Tb
2.00 · 28.6%
Th
1.00 · 14.3%
Sc
4.00 · 57.1%

Energy & Stability

Energy above hull
0.0293
eV/atom
Formation energy
0.0258
eV/atom
Corrected total energy
-41.8329
eV
Raw total energy
-41.8329
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0402
eV
DOS at Fermi level
11.3673
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

AB2C4_1034_spg12

Decomposition

Tb2Th Sc

Computed at

2025-06-27 09:49:35

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: agm017250169).

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 agm017250169
data_agm017250169
_cell_length_a     8.05728
_cell_length_b     8.05728
_cell_length_c     8.36972
_cell_angle_alpha  61.23957
_cell_angle_beta   118.76043
_cell_angle_gamma  155.82004
_cell_volume       193.75376
_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 0.63885 0.36115 0.82792 1.00000
  Tb2 Tb 0.36115 0.63885 0.17208 1.00000
  Th1 Th 0.00000 0.00000 0.00000 1.00000
  Sc1 Sc 0.70210 0.29790 0.29913 1.00000
  Sc2 Sc 0.29790 0.70210 0.70087 1.00000
  Sc3 Sc 0.07310 0.92690 0.43196 1.00000
  Sc4 Sc 0.92690 0.07310 0.56804 1.00000
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