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Dy(Pu2Os)4

Alexandria ALEX

Alex-ID: agm098008832 · Space group: P1 (#1)

Basic Information

Formula
Dy(Pu2Os)4
Alex-ID
agm098008832
Elements
3
Sites
13
Space group
P1 (#1)
Crystal system
triclinic
Volume
296.90
ų
Cell a
4.2502
Å
Cell b
8.1357
Å
Cell c
9.1568
Å
α angle
109.82
°
β angle
86.62
°
γ angle
88.16
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Dy(Pu2Os)4
Dy
1.00 · 7.7%
Pu
8.00 · 61.5%
Os
4.00 · 30.8%

Energy & Stability

Energy above hull
0.2192
eV/atom
Formation energy
0.1253
eV/atom
Corrected total energy
-162.5487
eV
Raw total energy
-162.5487
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0009
eV
DOS at Fermi level
47.5741
Total magnetisation
0.8249
μB

Additional Information

Prototype ID

AB4C8_1816_spg1

Decomposition

DyPu3Os8 Pu DyOs2

Computed at

2025-06-15 09:16:22

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: agm098008832).

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 agm098008832
data_agm098008832
_cell_length_a     4.25021
_cell_length_b     8.13569
_cell_length_c     9.15682
_cell_angle_alpha  109.81697
_cell_angle_beta   86.61536
_cell_angle_gamma  88.15692
_cell_volume       296.89866
_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 0.21557 0.04094 0.90185 1.00000
  Pu1 Pu 0.74270 0.20920 0.68314 1.00000
  Pu2 Pu 0.65749 0.65940 0.93427 1.00000
  Pu3 Pu 0.28404 0.58337 0.33234 1.00000
  Pu4 Pu 0.22125 0.16287 0.32293 1.00000
  Pu5 Pu 0.73866 0.80178 0.63923 1.00000
  Pu6 Pu 0.24228 0.46788 0.67407 1.00000
  Pu7 Pu 0.66501 0.36135 0.12693 1.00000
  Pu8 Pu 0.83940 0.81240 0.28098 1.00000
  Os1 Os 0.70375 0.02646 0.10609 1.00000
  Os2 Os 0.14741 0.45969 0.98932 1.00000
  Os3 Os 0.78325 0.45021 0.47203 1.00000
  Os4 Os 0.25918 0.96447 0.53683 1.00000
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