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Dy12Ho6Pu

Alexandria ALEX

Alex-ID: agm006118623 · Space group: R-3 (#148)

Basic Information

Formula
Dy12Ho6Pu
Alex-ID
agm006118623
Elements
3
Sites
19
Space group
R-3 (#148)
Crystal system
trigonal
Volume
589.72
ų
Cell a
9.3330
Å
Cell b
9.3330
Å
Cell c
9.3330
Å
α angle
110.93
°
β angle
110.93
°
γ angle
110.93
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Dy12Ho6Pu
Dy
12.00 · 63.2%
Ho
6.00 · 31.6%
Pu
1.00 · 5.3%

Energy & Stability

Energy above hull
0.0360
eV/atom
Formation energy
0.0329
eV/atom
Corrected total energy
-96.4219
eV
Raw total energy
-96.4219
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0017
eV
DOS at Fermi level
32.2671
Total magnetisation
6.4140
μB

Additional Information

Prototype ID

AB6C12_73_spg166

Decomposition

Dy2Ho7 Dy5Ho Pu

Computed at

2023-08-25 18:25:20.480587

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: agm006118623).

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 agm006118623
data_agm006118623
_cell_length_a     9.33304
_cell_length_b     9.33304
_cell_length_c     9.33304
_cell_angle_alpha  110.92551
_cell_angle_beta   110.92551
_cell_angle_gamma  110.92551
_cell_volume       589.72259
_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 0.37057 0.05448 0.58083 1.00000
  Dy2 Dy 0.05448 0.58083 0.37057 1.00000
  Dy3 Dy 0.58083 0.37057 0.05448 1.00000
  Dy4 Dy 0.62943 0.94552 0.41917 1.00000
  Dy5 Dy 0.94552 0.41917 0.62943 1.00000
  Dy6 Dy 0.41917 0.62943 0.94552 1.00000
  Dy7 Dy 0.10527 0.15608 0.73896 1.00000
  Dy8 Dy 0.26104 0.89473 0.84392 1.00000
  Dy9 Dy 0.84392 0.26104 0.89473 1.00000
  Dy10 Dy 0.89473 0.84392 0.26104 1.00000
  Dy11 Dy 0.73896 0.10527 0.15608 1.00000
  Dy12 Dy 0.15608 0.73896 0.10527 1.00000
  Ho1 Ho 0.20944 0.31384 0.47089 1.00000
  Ho2 Ho 0.68616 0.52911 0.79056 1.00000
  Ho3 Ho 0.52911 0.79056 0.68616 1.00000
  Ho4 Ho 0.79056 0.68616 0.52911 1.00000
  Ho5 Ho 0.31384 0.47089 0.20944 1.00000
  Ho6 Ho 0.47089 0.20944 0.31384 1.00000
  Pu1 Pu 0.00000 0.00000 0.00000 1.00000
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