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SrDy2PuO8

Alexandria ALEX

Alex-ID: agm004906397 · Space group: P2/m (#10)

Basic Information

Formula
SrDy2PuO8
Alex-ID
agm004906397
Elements
4
Sites
12
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
165.09
ų
Cell a
4.1154
Å
Cell b
5.3258
Å
Cell c
7.5739
Å
α angle
90.00
°
β angle
90.00
°
γ angle
96.01
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SrDy2PuO8
Sr
1.00 · 8.3%
Dy
2.00 · 16.7%
Pu
1.00 · 8.3%
O
8.00 · 66.7%

Energy & Stability

Energy above hull
0.1341
eV/atom
Formation energy
-3.2367
eV/atom
Corrected total energy
-103.7352
eV
Raw total energy
-98.1169
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1034
eV
DOS at Fermi level
2.5158
Total magnetisation
1.5294
μB

Additional Information

Prototype ID

ABC2D8_357_spg10

Decomposition

SrDyPuO6 Dy6PuO12 Sr2PuO5 SrO10

Computed at

2023-01-07 11:45:37.159268

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: agm004906397).

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 agm004906397
data_agm004906397
_cell_length_a     4.11536
_cell_length_b     5.32576
_cell_length_c     7.57391
_cell_angle_alpha  90.00167
_cell_angle_beta   89.99793
_cell_angle_gamma  96.00703
_cell_volume       165.08911
_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
  Sr1 Sr 0.00000 0.00000 0.50000 1.00000
  Dy1 Dy 0.49997 0.49995 0.75505 1.00000
  Dy2 Dy 0.50003 0.50005 0.24495 1.00000
  Pu1 Pu 0.00000 0.00000 0.00000 1.00000
  O1 O 0.04659 0.75775 0.20584 1.00000
  O2 O 0.56546 0.77396 1.00000 1.00000
  O3 O 0.95334 0.24211 0.20581 1.00000
  O4 O 0.95341 0.24225 0.79416 1.00000
  O5 O 0.43454 0.22604 0.00000 1.00000
  O6 O 0.04666 0.75789 0.79419 1.00000
  O7 O 0.48948 0.71976 0.50002 1.00000
  O8 O 0.51052 0.28024 0.49998 1.00000
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