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TbDy2(PuU)2

Alexandria ALEX

Alex-ID: agm011601897 · Space group: I4/mmm (#139)

Basic Information

Formula
TbDy2(PuU)2
Alex-ID
agm011601897
Elements
4
Sites
7
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
179.00
ų
Cell a
15.0441
Å
Cell b
15.0441
Å
Cell c
15.0441
Å
α angle
166.74
°
β angle
166.74
°
γ angle
18.79
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TbDy2(PuU)2
Tb
1.00 · 14.3%
Dy
2.00 · 28.6%
Pu
2.00 · 28.6%
U
2.00 · 28.6%

Energy & Stability

Energy above hull
0.2230
eV/atom
Formation energy
0.2209
eV/atom
Corrected total energy
-63.5336
eV
Raw total energy
-63.5336
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
16.4173
Total magnetisation
-7.5187
μB

Additional Information

Prototype ID

AB2C2D2_117_spg119

Decomposition

Tb5Dy TbDy5 Pu U

Computed at

2024-07-20 08:24:10.735682

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: agm011601897).

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 agm011601897
data_agm011601897
_cell_length_a     15.04412
_cell_length_b     15.04412
_cell_length_c     15.04412
_cell_angle_alpha  166.74430
_cell_angle_beta   166.74430
_cell_angle_gamma  18.78868
_cell_volume       179.00207
_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 0.00000 0.00000 0.00000 1.00000
  Dy1 Dy 0.70379 0.70379 0.00000 1.00000
  Dy2 Dy 0.29621 0.29621 0.00000 1.00000
  Pu1 Pu 0.87938 0.87938 0.00000 1.00000
  Pu2 Pu 0.12062 0.12062 0.00000 1.00000
  U1 U 0.58826 0.58826 0.00000 1.00000
  U2 U 0.41174 0.41174 0.00000 1.00000
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