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Pu3Si3Tc

Alexandria ALEX

Alex-ID: agm045469934 · Space group: C2/m (#12)

Basic Information

Formula
Pu3Si3Tc
Alex-ID
agm045469934
Elements
3
Sites
14
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
277.56
ų
Cell a
5.6133
Å
Cell b
5.6133
Å
Cell c
14.2797
Å
α angle
65.22
°
β angle
65.22
°
γ angle
43.74
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pu3Si3Tc
Pu
6.00 · 42.9%
Si
6.00 · 42.9%
Tc
2.00 · 14.3%

Energy & Stability

Energy above hull
0.0335
eV/atom
Formation energy
-0.4312
eV/atom
Corrected total energy
-145.2980
eV
Raw total energy
-145.2980
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0002
eV
DOS at Fermi level
42.7112
Total magnetisation
-9.5051
μB

Additional Information

Prototype ID

AB3C3_34_spg12

Decomposition

PuSi Pu4Si3Tc Pu2Si4Tc3

Computed at

2024-10-26 06:00:38.139469

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: agm045469934).

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 agm045469934
data_agm045469934
_cell_length_a     5.61335
_cell_length_b     5.61335
_cell_length_c     14.27969
_cell_angle_alpha  65.22008
_cell_angle_beta   65.22008
_cell_angle_gamma  43.74082
_cell_volume       277.55736
_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 0.48688 0.48688 0.36672 1.00000
  Pu2 Pu 0.51312 0.51312 0.63328 1.00000
  Pu3 Pu 0.76433 0.76433 0.76843 1.00000
  Pu4 Pu 0.23567 0.23567 0.23157 1.00000
  Pu5 Pu 0.61790 0.61790 0.06669 1.00000
  Pu6 Pu 0.38210 0.38210 0.93331 1.00000
  Si1 Si 0.13303 0.13303 0.45646 1.00000
  Si2 Si 0.86697 0.86697 0.54354 1.00000
  Si3 Si 0.89117 0.89117 0.08093 1.00000
  Si4 Si 0.10883 0.10883 0.91907 1.00000
  Si5 Si 0.05157 0.05157 0.77309 1.00000
  Si6 Si 0.94843 0.94843 0.22691 1.00000
  Tc1 Tc 0.23238 0.23238 0.58544 1.00000
  Tc2 Tc 0.76762 0.76762 0.41456 1.00000
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