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DyPuOs

Alexandria ALEX

Alex-ID: agm003608564 · Space group: C2/m (#12)

Basic Information

Formula
DyPuOs
Alex-ID
agm003608564
Elements
3
Sites
6
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
141.96
ų
Cell a
3.3356
Å
Cell b
6.6947
Å
Cell c
6.7512
Å
α angle
103.14
°
β angle
89.98
°
γ angle
75.63
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
DyPuOs
Dy
2.00 · 33.3%
Pu
2.00 · 33.3%
Os
2.00 · 33.3%

Energy & Stability

Energy above hull
0.1514
eV/atom
Formation energy
-0.0468
eV/atom
Corrected total energy
-60.6114
eV
Raw total energy
-60.6114
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0040
eV
DOS at Fermi level
14.7778
Total magnetisation
10.9431
μB

Additional Information

Prototype ID

ABC_668_spg12

Decomposition

Dy2PuOs2 Pu

Computed at

2022-03-06 20:04:01.529349

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: agm003608564).

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 agm003608564
data_agm003608564
_cell_length_a     3.33563
_cell_length_b     6.69474
_cell_length_c     6.75124
_cell_angle_alpha  103.14357
_cell_angle_beta   89.98238
_cell_angle_gamma  75.62988
_cell_volume       141.96276
_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 0.69512 0.79905 0.58677 1.00000
  Dy2 Dy 0.43091 0.32929 0.70933 1.00000
  Pu1 Pu 0.70023 0.78898 0.08632 1.00000
  Pu2 Pu 0.42588 0.33936 0.20977 1.00000
  Os1 Os 0.06361 0.06309 0.90826 1.00000
  Os2 Os 0.06254 0.06521 0.38782 1.00000
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