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Tb5Dy8Pu

Alexandria ALEX

Alex-ID: agm006114314 · Space group: I-4 (#82)

Basic Information

Formula
Tb5Dy8Pu
Alex-ID
agm006114314
Elements
3
Sites
14
Space group
I-4 (#82)
Crystal system
tetragonal
Volume
450.67
ų
Cell a
8.3788
Å
Cell b
8.3788
Å
Cell c
8.3788
Å
α angle
107.25
°
β angle
114.01
°
γ angle
107.25
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb5Dy8Pu
Tb
5.00 · 35.7%
Dy
8.00 · 57.1%
Pu
1.00 · 7.1%

Energy & Stability

Energy above hull
0.2941
eV/atom
Formation energy
0.2895
eV/atom
Corrected total energy
-70.2700
eV
Raw total energy
-70.2700
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0163
eV
DOS at Fermi level
23.1801
Total magnetisation
5.4306
μB

Additional Information

Prototype ID

AB5C8_86_spg82

Decomposition

Tb5Dy TbDy5 Pu

Computed at

2023-08-11 08:36:25.599677

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: agm006114314).

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 agm006114314
data_agm006114314
_cell_length_a     8.37880
_cell_length_b     8.37880
_cell_length_c     8.37880
_cell_angle_alpha  107.25104
_cell_angle_beta   114.00914
_cell_angle_gamma  107.25103
_cell_volume       450.67049
_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 0.94908 0.23779 0.03453 1.00000
  Tb2 Tb 0.96547 0.91455 0.20326 1.00000
  Tb3 Tb 0.79674 0.76221 0.71129 1.00000
  Tb4 Tb 0.50000 0.00000 0.50000 1.00000
  Tb5 Tb 0.28871 0.08545 0.05092 1.00000
  Dy1 Dy 0.05830 0.60291 0.96506 1.00000
  Dy2 Dy 0.03494 0.09324 0.63785 1.00000
  Dy3 Dy 0.77947 0.30579 0.40831 1.00000
  Dy4 Dy 0.59169 0.37116 0.89748 1.00000
  Dy5 Dy 0.52632 0.62884 0.22053 1.00000
  Dy6 Dy 0.54461 0.90676 0.94170 1.00000
  Dy7 Dy 0.36215 0.39709 0.45539 1.00000
  Dy8 Dy 0.10252 0.69421 0.47368 1.00000
  Pu1 Pu 0.25000 0.50000 0.75000 1.00000
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