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Tb8Dy5Pu

Alexandria ALEX

Alex-ID: agm006114310 · Space group: I-4 (#82)

Basic Information

Formula
Tb8Dy5Pu
Alex-ID
agm006114310
Elements
3
Sites
14
Space group
I-4 (#82)
Crystal system
tetragonal
Volume
452.15
ų
Cell a
8.3886
Å
Cell b
8.3886
Å
Cell c
8.3886
Å
α angle
107.20
°
β angle
114.11
°
γ angle
107.20
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb8Dy5Pu
Tb
8.00 · 57.1%
Dy
5.00 · 35.7%
Pu
1.00 · 7.1%

Energy & Stability

Energy above hull
0.2899
eV/atom
Formation energy
0.2854
eV/atom
Corrected total energy
-70.4136
eV
Raw total energy
-70.4136
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0162
eV
DOS at Fermi level
22.7753
Total magnetisation
5.4113
μB

Additional Information

Prototype ID

AB5C8_86_spg82

Decomposition

Tb5Dy TbDy5 Pu

Computed at

2023-08-11 08:36:54.876431

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: agm006114310).

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 agm006114310
data_agm006114310
_cell_length_a     8.38856
_cell_length_b     8.38856
_cell_length_c     8.38856
_cell_angle_alpha  107.20491
_cell_angle_beta   114.10562
_cell_angle_gamma  107.20491
_cell_volume       452.15363
_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 0.05732 0.60192 0.96375 1.00000
  Tb2 Tb 0.03625 0.09357 0.63817 1.00000
  Tb3 Tb 0.77966 0.30549 0.40745 1.00000
  Tb4 Tb 0.59255 0.37220 0.89804 1.00000
  Tb5 Tb 0.52584 0.62780 0.22034 1.00000
  Tb6 Tb 0.54460 0.90643 0.94268 1.00000
  Tb7 Tb 0.36183 0.39808 0.45540 1.00000
  Tb8 Tb 0.10196 0.69451 0.47416 1.00000
  Dy1 Dy 0.94856 0.23556 0.03201 1.00000
  Dy2 Dy 0.96799 0.91655 0.20355 1.00000
  Dy3 Dy 0.79645 0.76444 0.71300 1.00000
  Dy4 Dy 0.50000 0.00000 0.50000 1.00000
  Dy5 Dy 0.28700 0.08345 0.05144 1.00000
  Pu1 Pu 0.25000 0.50000 0.75000 1.00000
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