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Dy4Y10Pu

Alexandria ALEX

Alex-ID: agm005998679 · Space group: I4/m (#87)

Basic Information

Formula
Dy4Y10Pu
Alex-ID
agm005998679
Elements
3
Sites
15
Space group
I4/m (#87)
Crystal system
tetragonal
Volume
495.92
ų
Cell a
10.4401
Å
Cell b
8.6458
Å
Cell c
8.6458
Å
α angle
68.62
°
β angle
52.86
°
γ angle
52.86
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Dy4Y10Pu
Dy
4.00 · 26.7%
Y
10.00 · 66.7%
Pu
1.00 · 6.7%

Energy & Stability

Energy above hull
0.3969
eV/atom
Formation energy
0.3930
eV/atom
Corrected total energy
-91.4825
eV
Raw total energy
-91.4825
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
32.2355
Total magnetisation
-5.8060
μB

Additional Information

Prototype ID

AB4C10_62_spg87

Decomposition

Dy5Y DyY5 Pu

Computed at

2023-08-08 21:34:00.581970

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: agm005998679).

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 agm005998679
data_agm005998679
_cell_length_a     10.44006
_cell_length_b     8.64582
_cell_length_c     8.64582
_cell_angle_alpha  68.62130
_cell_angle_beta   52.86006
_cell_angle_gamma  52.86007
_cell_volume       495.91821
_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 0.32769 0.73807 0.60655 1.00000
  Dy2 Dy 0.93424 0.39345 0.73807 1.00000
  Dy3 Dy 0.06576 0.60655 0.26193 1.00000
  Dy4 Dy 0.67231 0.26193 0.39345 1.00000
  Y1 Y 0.25000 0.50000 0.50000 1.00000
  Y2 Y 0.54676 0.32521 0.90237 1.00000
  Y3 Y 0.12803 0.09763 0.32521 1.00000
  Y4 Y 0.55087 0.90237 0.67479 1.00000
  Y5 Y 0.77434 0.67479 0.09763 1.00000
  Y6 Y 0.45324 0.67479 0.09763 1.00000
  Y7 Y 0.75000 0.50000 0.50000 1.00000
  Y8 Y 0.22566 0.32521 0.90237 1.00000
  Y9 Y 0.44913 0.09763 0.32521 1.00000
  Y10 Y 0.87197 0.90237 0.67479 1.00000
  Pu1 Pu 0.00000 0.00000 0.00000 1.00000
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