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Pu5TlPd4

Alexandria ALEX

Alex-ID: agm003648008 · Space group: P4/mmm (#123)

Basic Information

Formula
Pu5TlPd4
Alex-ID
agm003648008
Elements
3
Sites
10
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
215.03
ų
Cell a
3.8223
Å
Cell b
3.8223
Å
Cell c
14.7182
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pu5TlPd4
Pu
5.00 · 50.0%
Tl
1.00 · 10.0%
Pd
4.00 · 40.0%

Energy & Stability

Energy above hull
0.4434
eV/atom
Formation energy
0.0852
eV/atom
Corrected total energy
-93.9451
eV
Raw total energy
-93.9451
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0033
eV
DOS at Fermi level
35.9628
Total magnetisation
15.1539
μB

Additional Information

Prototype ID

AB4C5_155_spg123

Decomposition

Pu2TlPd2 Pu PuPd

Computed at

2022-05-03 21:42:43.898094

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: agm003648008).

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 agm003648008
data_agm003648008
_cell_length_a     3.82226
_cell_length_b     3.82226
_cell_length_c     14.71815
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       215.02786
_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 0.50000 0.50000 0.12919 1.00000
  Pu2 Pu 0.50000 0.50000 0.29382 1.00000
  Pu3 Pu 0.50000 0.50000 0.50000 1.00000
  Pu4 Pu 0.50000 0.50000 0.70618 1.00000
  Pu5 Pu 0.50000 0.50000 0.87081 1.00000
  Tl1 Tl 0.00000 0.00000 0.00000 1.00000
  Pd1 Pd 0.00000 0.00000 0.21386 1.00000
  Pd2 Pd 0.00000 0.00000 0.40204 1.00000
  Pd3 Pd 0.00000 0.00000 0.59796 1.00000
  Pd4 Pd 0.00000 0.00000 0.78614 1.00000
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