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Pu2Tl4Pd

Alexandria ALEX

Alex-ID: agm096556599 · Space group: Pmm2 (#25)

Basic Information

Formula
Pu2Tl4Pd
Alex-ID
agm096556599
Elements
3
Sites
7
Space group
Pmm2 (#25)
Crystal system
orthorhombic
Volume
188.90
ų
Cell a
4.7241
Å
Cell b
4.7990
Å
Cell c
8.3324
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pu2Tl4Pd
Pu
2.00 · 28.6%
Tl
4.00 · 57.1%
Pd
1.00 · 14.3%

Energy & Stability

Energy above hull
0.1483
eV/atom
Formation energy
-0.0087
eV/atom
Corrected total energy
-43.3827
eV
Raw total energy
-43.3827
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0016
eV
DOS at Fermi level
21.3374
Total magnetisation
11.9072
μB

Additional Information

Prototype ID

AB2C4_4553_spg1

Decomposition

Pu2TlPd2 PuTl3 Tl

Computed at

2025-04-11 11:46:34

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: agm096556599).

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 agm096556599
data_agm096556599
_cell_length_a     4.72408
_cell_length_b     4.79897
_cell_length_c     8.33242
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00187
_cell_angle_gamma  90.00000
_cell_volume       188.90158
_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 0.92866 0.00000 0.86509 1.00000
  Pu2 Pu 0.92858 0.50000 0.56845 1.00000
  Tl1 Tl 0.42868 0.50000 0.87244 1.00000
  Tl2 Tl 0.92850 0.00000 0.27901 1.00000
  Tl3 Tl 0.42858 0.00000 0.57601 1.00000
  Tl4 Tl 0.42835 0.50000 0.26794 1.00000
  Pd1 Pd 0.42865 0.00000 0.07107 1.00000
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