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TbDy(PuSe2)2

Alexandria ALEX

Alex-ID: agm030256517 · Space group: I4/mmm (#139)

Alexandria Database API

Basic Information

Formula
TbDy(PuSe2)2
Alex-ID
agm030256517
Elements
4
Sites
8
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
196.95
ų
Cell a
7.1189
Å
Cell b
7.1189
Å
Cell c
7.1189
Å
α angle
131.71
°
β angle
131.71
°
γ angle
70.69
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TbDy(PuSe2)2
Tb
1.00 · 12.5%
Dy
1.00 · 12.5%
Pu
2.00 · 25.0%
Se
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0166
eV/atom
Formation energy
-1.6597
eV/atom
Corrected total energy
-65.1399
eV
Raw total energy
-65.1399
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
19.2803
Total magnetisation
11.6444
μB

Additional Information

Prototype ID

ABC2D4_37_spg42

Decomposition

Dy2PuSe3 Tb2Pu3Se5

Computed at

2024-11-01 05:54:43.991303

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: agm030256517).

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 agm030256517
data_agm030256517
_cell_length_a     7.11886
_cell_length_b     7.11886
_cell_length_c     7.11886
_cell_angle_alpha  131.71025
_cell_angle_beta   131.71025
_cell_angle_gamma  70.68705
_cell_volume       196.95329
_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 0.50000 0.50000 0.00000 1.00000
  Dy1 Dy 0.00000 0.00000 0.00000 1.00000
  Pu1 Pu 0.25000 0.75000 0.50000 1.00000
  Pu2 Pu 0.75000 0.25000 0.50000 1.00000
  Se1 Se 0.00000 0.50000 0.50000 1.00000
  Se2 Se 0.50000 0.00000 0.50000 1.00000
  Se3 Se 0.24929 0.24929 0.00000 1.00000
  Se4 Se 0.75071 0.75071 0.00000 1.00000
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