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Dy2PuInO8

Alexandria ALEX

Alex-ID: agm004905596 · Space group: Cmmm (#65)

Alexandria Database API

Basic Information

Formula
Dy2PuInO8
Alex-ID
agm004905596
Elements
4
Sites
12
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
175.68
ų
Cell a
5.0251
Å
Cell b
5.0234
Å
Cell c
6.9680
Å
α angle
90.00
°
β angle
90.00
°
γ angle
92.82
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Dy2PuInO8
Dy
2.00 · 16.7%
Pu
1.00 · 8.3%
In
1.00 · 8.3%
O
8.00 · 66.7%

Energy & Stability

Energy above hull
0.0626
eV/atom
Formation energy
-3.1117
eV/atom
Corrected total energy
-103.3148
eV
Raw total energy
-97.6965
eV

Electronic Structure

Indirect band gap
0.8311
eV
Direct band gap
0.8620
eV
DOS at Fermi level
-0.1527
Total magnetisation
0.9998
μB

Additional Information

Prototype ID

ABC2D8_356_spg65

Decomposition

Dy6PuO12 DyO2 DyPuO5 In2O3

Computed at

2023-01-03 07:52:30.856840

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: agm004905596).

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 agm004905596
data_agm004905596
_cell_length_a     5.02514
_cell_length_b     5.02341
_cell_length_c     6.96802
_cell_angle_alpha  89.99963
_cell_angle_beta   90.00070
_cell_angle_gamma  92.81895
_cell_volume       175.68332
_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 0.50000 0.50002 0.74259 1.00000
  Dy2 Dy 0.50000 0.49998 0.25741 1.00000
  Pu1 Pu 0.00000 0.00000 0.00000 1.00000
  In1 In 0.00000 0.00000 0.50000 1.00000
  O1 O 0.18486 0.81403 0.21954 1.00000
  O2 O 0.71084 0.71207 0.00001 1.00000
  O3 O 0.81517 0.18598 0.21956 1.00000
  O4 O 0.81514 0.18597 0.78046 1.00000
  O5 O 0.28916 0.28793 0.99999 1.00000
  O6 O 0.18483 0.81402 0.78044 1.00000
  O7 O 0.70400 0.70470 0.49999 1.00000
  O8 O 0.29600 0.29530 0.50001 1.00000
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