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Pu5TaRu6

Alexandria ALEX

Alex-ID: agm006135643 · Space group: Cmmm (#65)

Basic Information

Formula
Pu5TaRu6
Alex-ID
agm006135643
Elements
3
Sites
12
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
225.31
ų
Cell a
4.6045
Å
Cell b
6.9722
Å
Cell c
7.3862
Å
α angle
90.00
°
β angle
71.84
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pu5TaRu6
Ru
6.00 · 50.0%
Ta
1.00 · 8.3%
Pu
5.00 · 41.7%

Energy & Stability

Energy above hull
0.0572
eV/atom
Formation energy
-0.1490
eV/atom
Corrected total energy
-140.9555
eV
Raw total energy
-140.9555
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0020
eV
DOS at Fermi level
28.6681
Total magnetisation
22.0635
μB

Additional Information

Prototype ID

AB5C6_47_spg65

Decomposition

PuTa2Ru3 PuRu

Computed at

2023-09-05 09:00:03.145329

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: agm006135643).

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 agm006135643
data_agm006135643
_cell_length_a     4.60446
_cell_length_b     6.97223
_cell_length_c     7.38619
_cell_angle_alpha  90.00005
_cell_angle_beta   71.83866
_cell_angle_gamma  90.00015
_cell_volume       225.30891
_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
  Ru1 Ru 0.84133 0.76736 0.31734 1.00000
  Ru2 Ru 0.84133 0.23264 0.31734 1.00000
  Ru3 Ru 0.50000 0.22424 1.00000 1.00000
  Ru4 Ru 0.50000 0.77576 0.00000 1.00000
  Ru5 Ru 0.15867 0.76736 0.68266 1.00000
  Ru6 Ru 0.15867 0.23264 0.68266 1.00000
  Ta1 Ta 0.00000 0.00000 0.00000 1.00000
  Pu1 Pu 0.66776 0.50000 0.66448 1.00000
  Pu2 Pu 0.33423 0.00000 0.33153 1.00000
  Pu3 Pu 0.00000 0.50000 0.00000 1.00000
  Pu4 Pu 0.66577 1.00000 0.66847 1.00000
  Pu5 Pu 0.33224 0.50000 0.33552 1.00000
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