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Tb2Sc13

Alexandria ALEX

Alex-ID: agm003285993 · Space group: P-1 (#2)

Basic Information

Formula
Tb2Sc13
Alex-ID
agm003285993
Elements
2
Sites
15
Space group
P-1 (#2)
Crystal system
triclinic
Volume
378.41
ų
Cell a
6.1010
Å
Cell b
8.2852
Å
Cell c
8.3185
Å
α angle
113.76
°
β angle
80.91
°
γ angle
98.44
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb2Sc13
Tb
2.00 · 13.3%
Sc
13.00 · 86.7%

Energy & Stability

Energy above hull
0.0631
eV/atom
Formation energy
0.0631
eV/atom
Corrected total energy
-90.6285
eV
Raw total energy
-90.6285
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
25.1422
Total magnetisation
0.0002
μB

Additional Information

Prototype ID

A2B13_9_spg2

Decomposition

Sc Tb

Computed at

2022-01-16 13:37:46.680201

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: agm003285993).

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 agm003285993
data_agm003285993
_cell_length_a     6.10102
_cell_length_b     8.28520
_cell_length_c     8.31853
_cell_angle_alpha  113.75770
_cell_angle_beta   80.91026
_cell_angle_gamma  98.43751
_cell_volume       378.41128
_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 0.91600 0.80334 0.57844 1.00000
  Tb2 Tb 0.08400 0.19666 0.42156 1.00000
  Sc1 Sc 0.71101 0.62091 0.01346 1.00000
  Sc2 Sc 0.28899 0.37909 0.98654 1.00000
  Sc3 Sc 0.00000 0.00000 0.00000 1.00000
  Sc4 Sc 0.34403 0.06044 0.66064 1.00000
  Sc5 Sc 0.65597 0.93956 0.33936 1.00000
  Sc6 Sc 0.11018 0.55135 0.74760 1.00000
  Sc7 Sc 0.88982 0.44865 0.25240 1.00000
  Sc8 Sc 0.39515 0.59759 0.39765 1.00000
  Sc9 Sc 0.60485 0.40241 0.60235 1.00000
  Sc10 Sc 0.48591 0.82981 0.84064 1.00000
  Sc11 Sc 0.51409 0.17019 0.15936 1.00000
  Sc12 Sc 0.80938 0.21857 0.82050 1.00000
  Sc13 Sc 0.19062 0.78143 0.17950 1.00000
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