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Tb5Y6Sc

Alexandria ALEX

Alex-ID: agm003675729 · Space group: C2/m (#12)

Basic Information

Formula
Tb5Y6Sc
Alex-ID
agm003675729
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
376.77
ų
Cell a
11.7415
Å
Cell b
6.1367
Å
Cell c
6.1320
Å
α angle
59.97
°
β angle
85.03
°
γ angle
80.03
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb5Y6Sc
Tb
5.00 · 41.7%
Y
6.00 · 50.0%
Sc
1.00 · 8.3%

Energy & Stability

Energy above hull
0.0344
eV/atom
Formation energy
0.0304
eV/atom
Corrected total energy
-67.9062
eV
Raw total energy
-67.9062
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0047
eV
DOS at Fermi level
17.3839
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C6_52_spg12

Decomposition

Tb2Y7 Tb5Y Sc

Computed at

2022-04-10 02:52:35.567170

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: agm003675729).

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 agm003675729
data_agm003675729
_cell_length_a     11.74147
_cell_length_b     6.13671
_cell_length_c     6.13200
_cell_angle_alpha  59.97462
_cell_angle_beta   85.02992
_cell_angle_gamma  80.02967
_cell_volume       376.76545
_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 0.16638 0.66723 1.00000
  Tb2 Tb 0.00000 0.33336 0.33327 1.00000
  Tb3 Tb 0.50000 0.50000 0.00000 1.00000
  Tb4 Tb 1.00000 0.66664 0.66673 1.00000
  Tb5 Tb 0.50000 0.83362 0.33277 1.00000
  Y1 Y 0.75258 0.08235 0.33085 1.00000
  Y2 Y 0.24742 0.58680 0.33085 1.00000
  Y3 Y 0.24762 0.24842 1.00000 1.00000
  Y4 Y 0.75238 0.75158 0.00000 1.00000
  Y5 Y 0.75258 0.41320 0.66915 1.00000
  Y6 Y 0.24742 0.91765 0.66915 1.00000
  Sc1 Sc 0.00000 0.00000 0.00000 1.00000
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