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Tb12Y6Th

Alexandria ALEX

Alex-ID: agm006114868 · Space group: R-3m (#166)

Basic Information

Formula
Tb12Y6Th
Alex-ID
agm006114868
Elements
3
Sites
19
Space group
R-3m (#166)
Crystal system
trigonal
Volume
635.45
ų
Cell a
8.7493
Å
Cell b
8.7493
Å
Cell c
8.7493
Å
α angle
99.95
°
β angle
99.95
°
γ angle
99.95
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb12Y6Th
Tb
12.00 · 63.2%
Y
6.00 · 31.6%
Th
1.00 · 5.3%

Energy & Stability

Energy above hull
0.2253
eV/atom
Formation energy
0.2195
eV/atom
Corrected total energy
-97.6178
eV
Raw total energy
-97.6178
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
37.0825
Total magnetisation
0.0014
μB

Additional Information

Prototype ID

AB6C12_40_spg148

Decomposition

Tb2Y7 Y2Th Tb5Y

Computed at

2023-08-30 03:29:46.667830

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: agm006114868).

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 agm006114868
data_agm006114868
_cell_length_a     8.74934
_cell_length_b     8.74934
_cell_length_c     8.74934
_cell_angle_alpha  99.94835
_cell_angle_beta   99.94835
_cell_angle_gamma  99.94835
_cell_volume       635.45156
_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 0.75491 0.24509 0.50000 1.00000
  Tb2 Tb 0.34628 0.07487 0.34628 1.00000
  Tb3 Tb 0.34628 0.34628 0.07487 1.00000
  Tb4 Tb 0.92513 0.65372 0.65372 1.00000
  Tb5 Tb 0.65372 0.65372 0.92513 1.00000
  Tb6 Tb 0.65372 0.92513 0.65372 1.00000
  Tb7 Tb 0.50000 0.75491 0.24509 1.00000
  Tb8 Tb 0.24509 0.50000 0.75491 1.00000
  Tb9 Tb 0.24509 0.75491 0.50000 1.00000
  Tb10 Tb 0.50000 0.24509 0.75491 1.00000
  Tb11 Tb 0.75491 0.50000 0.24509 1.00000
  Tb12 Tb 0.07487 0.34628 0.34628 1.00000
  Y1 Y 0.89443 0.33424 0.89443 1.00000
  Y2 Y 0.89443 0.89443 0.33424 1.00000
  Y3 Y 0.33424 0.89443 0.89443 1.00000
  Y4 Y 0.10557 0.10557 0.66576 1.00000
  Y5 Y 0.10557 0.66576 0.10557 1.00000
  Y6 Y 0.66576 0.10557 0.10557 1.00000
  Th1 Th 0.00000 0.00000 0.00000 1.00000
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