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Tb8Y6Pu

Alexandria ALEX

Alex-ID: agm006014717 · Space group: R-3 (#148)

Basic Information

Formula
Tb8Y6Pu
Alex-ID
agm006014717
Elements
3
Sites
15
Space group
R-3 (#148)
Crystal system
trigonal
Volume
481.71
ų
Cell a
8.5818
Å
Cell b
8.5818
Å
Cell c
8.5818
Å
α angle
63.52
°
β angle
63.52
°
γ angle
63.52
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb8Y6Pu
Tb
8.00 · 53.3%
Y
6.00 · 40.0%
Pu
1.00 · 6.7%

Energy & Stability

Energy above hull
0.1175
eV/atom
Formation energy
0.1135
eV/atom
Corrected total energy
-88.4670
eV
Raw total energy
-88.4670
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
22.4204
Total magnetisation
-6.6053
μB

Additional Information

Prototype ID

AB6C8_70_spg148

Decomposition

Tb2Y7 Tb5Y Pu

Computed at

2023-08-31 19:46:39.057627

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: agm006014717).

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 agm006014717
data_agm006014717
_cell_length_a     8.58180
_cell_length_b     8.58180
_cell_length_c     8.58180
_cell_angle_alpha  63.52182
_cell_angle_beta   63.52183
_cell_angle_gamma  63.52182
_cell_volume       481.70981
_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 0.11138 0.71714 0.75306 1.00000
  Tb2 Tb 0.24694 0.88862 0.28286 1.00000
  Tb3 Tb 0.28286 0.24694 0.88862 1.00000
  Tb4 Tb 0.57628 0.57628 0.57628 1.00000
  Tb5 Tb 0.42372 0.42372 0.42372 1.00000
  Tb6 Tb 0.71714 0.75306 0.11138 1.00000
  Tb7 Tb 0.75306 0.11138 0.71714 1.00000
  Tb8 Tb 0.88862 0.28286 0.24694 1.00000
  Y1 Y 0.89273 0.45522 0.77057 1.00000
  Y2 Y 0.22943 0.10727 0.54478 1.00000
  Y3 Y 0.54478 0.22943 0.10727 1.00000
  Y4 Y 0.45522 0.77057 0.89273 1.00000
  Y5 Y 0.77057 0.89273 0.45522 1.00000
  Y6 Y 0.10727 0.54478 0.22943 1.00000
  Pu1 Pu 0.00000 0.00000 0.00000 1.00000
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