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Pu2TcRu3

Alexandria ALEX

Alex-ID: agm005681689 · Space group: R-3m (#166)

Basic Information

Formula
Pu2TcRu3
Alex-ID
agm005681689
Elements
3
Sites
6
Space group
R-3m (#166)
Crystal system
trigonal
Volume
107.03
ų
Cell a
5.5555
Å
Cell b
5.5555
Å
Cell c
5.1311
Å
α angle
89.98
°
β angle
122.80
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pu2TcRu3
Pu
2.00 · 33.3%
Tc
1.00 · 16.7%
Ru
3.00 · 50.0%

Energy & Stability

Energy above hull
0.0359
eV/atom
Formation energy
-0.1003
eV/atom
Corrected total energy
-67.4593
eV
Raw total energy
-67.4593
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
16.5339
Total magnetisation
8.6453
μB

Additional Information

Prototype ID

AB2C3_8_spg166

Decomposition

TcRu PuRu

Computed at

2023-08-25 05:54:16.016473

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: agm005681689).

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 agm005681689
data_agm005681689
_cell_length_a     5.55547
_cell_length_b     5.55547
_cell_length_c     5.13107
_cell_angle_alpha  89.98138
_cell_angle_beta   122.79771
_cell_angle_gamma  120.00036
_cell_volume       107.02707
_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 0.75392 0.37689 0.13081 1.00000
  Pu2 Pu 0.24608 0.62311 0.86919 1.00000
  Tc1 Tc 0.00000 0.00000 0.00000 1.00000
  Ru1 Ru 0.50000 0.50000 0.50000 1.00000
  Ru2 Ru 0.00000 0.00000 0.50000 1.00000
  Ru3 Ru 0.50000 0.00000 0.50000 1.00000
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