Navigation

HEAS Data Platform · Materials Science Database

Pu2Re3Tc

Alexandria ALEX

Alex-ID: agm005847232 · Space group: C2/m (#12)

Basic Information

Formula
Pu2Re3Tc
Alex-ID
agm005847232
Elements
3
Sites
6
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
110.89
ų
Cell a
5.2434
Å
Cell b
5.2434
Å
Cell c
5.3107
Å
α angle
100.16
°
β angle
113.40
°
γ angle
114.78
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pu2Re3Tc
Pu
2.00 · 33.3%
Re
3.00 · 50.0%
Tc
1.00 · 16.7%

Energy & Stability

Energy above hull
0.0545
eV/atom
Formation energy
0.0504
eV/atom
Corrected total energy
-76.0719
eV
Raw total energy
-76.0719
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0016
eV
DOS at Fermi level
14.4834
Total magnetisation
8.7826
μB

Additional Information

Prototype ID

AB2C3_2086_spg12

Decomposition

Re4Tc ReTc Pu

Computed at

2023-08-25 06:51:56.206429

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: agm005847232).

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 agm005847232
data_agm005847232
_cell_length_a     5.24341
_cell_length_b     5.24341
_cell_length_c     5.31074
_cell_angle_alpha  100.15775
_cell_angle_beta   113.40222
_cell_angle_gamma  114.77734
_cell_volume       110.88965
_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 0.75119 0.37231 0.12350 1.00000
  Pu2 Pu 0.24881 0.62769 0.87650 1.00000
  Re1 Re 0.50000 0.50000 0.50000 1.00000
  Re2 Re 0.00000 0.00000 0.50000 1.00000
  Re3 Re 0.50000 0.00000 0.50000 1.00000
  Tc1 Tc 0.00000 0.00000 0.00000 1.00000
Get direct link