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Pu(Te2Pd3)2

Alexandria ALEX

Alex-ID: agm003661958 · Space group: I-42m (#121)

Basic Information

Formula
Pu(Te2Pd3)2
Alex-ID
agm003661958
Elements
3
Sites
11
Space group
I-42m (#121)
Crystal system
tetragonal
Volume
240.83
ų
Cell a
7.0523
Å
Cell b
7.0523
Å
Cell c
7.0523
Å
α angle
86.88
°
β angle
121.82
°
γ angle
121.82
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pu(Te2Pd3)2
Pu
1.00 · 9.1%
Te
4.00 · 36.4%
Pd
6.00 · 54.5%

Energy & Stability

Energy above hull
0.0775
eV/atom
Formation energy
-0.4254
eV/atom
Corrected total energy
-62.7351
eV
Raw total energy
-62.7351
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0088
eV
DOS at Fermi level
16.4339
Total magnetisation
5.3914
μB

Additional Information

Prototype ID

AB4C6_181_spg121

Decomposition

Te2Pd3 PuPd3 Pu3Te4

Computed at

2022-04-08 12:34:22.329136

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: agm003661958).

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 agm003661958
data_agm003661958
_cell_length_a     7.05233
_cell_length_b     7.05233
_cell_length_c     7.05233
_cell_angle_alpha  86.88350
_cell_angle_beta   121.81533
_cell_angle_gamma  121.81533
_cell_volume       240.82516
_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
  Pu1 Pu 0.00000 0.00000 0.00000 1.00000
  Te1 Te 0.00000 0.12389 0.57884 1.00000
  Te2 Te 0.54505 0.42116 0.42116 1.00000
  Te3 Te 0.00000 0.57884 0.12389 1.00000
  Te4 Te 0.45495 0.87611 0.87611 1.00000
  Pd1 Pd 1.00000 0.77182 0.45894 1.00000
  Pd2 Pd 1.00000 0.45894 0.77182 1.00000
  Pd3 Pd 0.68712 0.22818 0.22818 1.00000
  Pd4 Pd 0.50000 0.00000 0.50000 1.00000
  Pd5 Pd 0.31288 0.54106 0.54106 1.00000
  Pd6 Pd 0.50000 0.50000 0.00000 1.00000
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