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Pu2Si7Pd12

Alexandria ALEX

Alex-ID: agm005661907 · Space group: P-6 (#174)

Alexandria Database API

Basic Information

Formula
Pu2Si7Pd12
Alex-ID
agm005661907
Elements
3
Sites
21
Space group
P-6 (#174)
Crystal system
hexagonal
Volume
334.32
ų
Cell a
3.8430
Å
Cell b
10.0227
Å
Cell c
10.0227
Å
α angle
120.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pu2Si7Pd12
Pu
2.00 · 9.5%
Si
7.00 · 33.3%
Pd
12.00 · 57.1%

Energy & Stability

Energy above hull
0.0001
eV/atom
Formation energy
-0.7096
eV/atom
Corrected total energy
-143.8397
eV
Raw total energy
-143.8397
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0013
eV
DOS at Fermi level
25.0617
Total magnetisation
10.9906
μB

Additional Information

Prototype ID

A2B7C12_38_spg174

Decomposition

Pu2Si7Pd12

Computed at

2023-06-21 09:20:18.528334

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: agm005661907).

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 agm005661907
data_agm005661907
_cell_length_a     3.84296
_cell_length_b     10.02265
_cell_length_c     10.02265
_cell_angle_alpha  120.00001
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       334.31970
_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 0.50000 0.00000 0.00000 1.00000
  Pu2 Pu 0.00000 0.66667 0.33333 1.00000
  Si1 Si 0.00000 0.33333 0.66667 1.00000
  Si2 Si 0.00000 0.04598 0.78670 1.00000
  Si3 Si 0.00000 0.74072 0.95402 1.00000
  Si4 Si 0.00000 0.21330 0.25928 1.00000
  Si5 Si 0.50000 0.62287 0.54927 1.00000
  Si6 Si 0.50000 0.92640 0.37713 1.00000
  Si7 Si 0.50000 0.45073 0.07360 1.00000
  Pd1 Pd 0.50000 0.89569 0.61413 1.00000
  Pd2 Pd 0.50000 0.71844 0.10431 1.00000
  Pd3 Pd 0.50000 0.38587 0.28156 1.00000
  Pd4 Pd 0.50000 0.23709 0.80036 1.00000
  Pd5 Pd 0.50000 0.56328 0.76291 1.00000
  Pd6 Pd 0.50000 0.19964 0.43672 1.00000
  Pd7 Pd 0.00000 0.06153 0.55057 1.00000
  Pd8 Pd 0.00000 0.48904 0.93847 1.00000
  Pd9 Pd 0.00000 0.44943 0.51096 1.00000
  Pd10 Pd 0.00000 0.77178 0.72823 1.00000
  Pd11 Pd 0.00000 0.95646 0.22822 1.00000
  Pd12 Pd 0.00000 0.27177 0.04354 1.00000
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