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Dy2PuSi6

Alexandria ALEX

Alex-ID: agm005599178 · Space group: P6/mmm (#191)

Basic Information

Formula
Dy2PuSi6
Alex-ID
agm005599178
Elements
3
Sites
9
Space group
P6/mmm (#191)
Crystal system
hexagonal
Volume
168.09
ų
Cell a
3.9235
Å
Cell b
7.0334
Å
Cell c
7.0334
Å
α angle
120.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Dy2PuSi6
Dy
2.00 · 22.2%
Pu
1.00 · 11.1%
Si
6.00 · 66.7%

Energy & Stability

Energy above hull
0.0256
eV/atom
Formation energy
-0.5382
eV/atom
Corrected total energy
-60.9213
eV
Raw total energy
-60.9213
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.7416
Total magnetisation
4.9486
μB

Additional Information

Prototype ID

AB2C6_302_spg191

Decomposition

Dy10Si17 PuSi2 Si

Computed at

2023-07-09 13:44:18.187451

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: agm005599178).

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 agm005599178
data_agm005599178
_cell_length_a     3.92350
_cell_length_b     7.03342
_cell_length_c     7.03345
_cell_angle_alpha  120.00003
_cell_angle_beta   89.99986
_cell_angle_gamma  90.00007
_cell_volume       168.08894
_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
  Dy1 Dy 0.00000 0.33333 0.66667 1.00000
  Dy2 Dy 1.00000 0.66667 0.33333 1.00000
  Pu1 Pu 0.00000 0.00000 1.00000 1.00000
  Si1 Si 0.50000 0.33318 0.33317 1.00000
  Si2 Si 0.50000 0.66682 0.66682 1.00000
  Si3 Si 0.50000 0.00000 0.66682 1.00000
  Si4 Si 0.50000 0.66682 1.00000 1.00000
  Si5 Si 0.50000 0.33318 0.00000 1.00000
  Si6 Si 0.50000 1.00000 0.33317 1.00000
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