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Pu2Si4Tc3

Alexandria ALEX

Alex-ID: agm005236388 · Space group: P2_1/c (#14)

Basic Information

Formula
Pu2Si4Tc3
Alex-ID
agm005236388
Elements
3
Sites
18
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
300.34
ų
Cell a
8.0292
Å
Cell b
5.6503
Å
Cell c
6.8231
Å
α angle
75.99
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pu2Si4Tc3
Pu
4.00 · 22.2%
Si
8.00 · 44.4%
Tc
6.00 · 33.3%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.5636
eV/atom
Corrected total energy
-173.0523
eV
Raw total energy
-173.0523
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0105
eV
DOS at Fermi level
33.0867
Total magnetisation
18.6463
μB

Additional Information

Prototype ID

A2B3C4_115_spg14

Decomposition

Pu2Si4Tc3

Computed at

2023-05-07 20:08:55.929807

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: agm005236388).

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 agm005236388
data_agm005236388
_cell_length_a     8.02919
_cell_length_b     5.65032
_cell_length_c     6.82307
_cell_angle_alpha  75.99465
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       300.34386
_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 0.55801 0.92824 0.74690 1.00000
  Pu2 Pu 0.05801 0.57176 0.25310 1.00000
  Pu3 Pu 0.44199 0.07176 0.25310 1.00000
  Pu4 Pu 0.94199 0.42824 0.74690 1.00000
  Si1 Si 0.74805 0.77671 0.42062 1.00000
  Si2 Si 0.24805 0.72329 0.57938 1.00000
  Si3 Si 0.25195 0.22329 0.57938 1.00000
  Si4 Si 0.75195 0.27671 0.42062 1.00000
  Si5 Si 0.09641 0.11541 0.12690 1.00000
  Si6 Si 0.59641 0.38459 0.87310 1.00000
  Si7 Si 0.40359 0.61541 0.12690 1.00000
  Si8 Si 0.90359 0.88459 0.87310 1.00000
  Tc1 Tc 0.50000 0.50000 0.50000 1.00000
  Tc2 Tc 0.00000 0.00000 0.50000 1.00000
  Tc3 Tc 0.79312 0.11306 0.11414 1.00000
  Tc4 Tc 0.29312 0.38694 0.88586 1.00000
  Tc5 Tc 0.70688 0.61306 0.11414 1.00000
  Tc6 Tc 0.20688 0.88694 0.88586 1.00000
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