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Dy2Er6Pu

Alexandria ALEX

Alex-ID: agm005651909 · Space group: C2/m (#12)

Basic Information

Formula
Dy2Er6Pu
Alex-ID
agm005651909
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
272.81
ų
Cell a
3.4930
Å
Cell b
9.2709
Å
Cell c
12.6214
Å
α angle
137.19
°
β angle
97.86
°
γ angle
79.19
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Dy2Er6Pu
Dy
2.00 · 22.2%
Er
6.00 · 66.7%
Pu
1.00 · 11.1%

Energy & Stability

Energy above hull
0.0509
eV/atom
Formation energy
0.0470
eV/atom
Corrected total energy
-50.4935
eV
Raw total energy
-50.4935
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0041
eV
DOS at Fermi level
16.6513
Total magnetisation
6.0727
μB

Additional Information

Prototype ID

AB2C6_1803_spg12

Decomposition

Dy5Er4 DyEr5 Pu

Computed at

2023-07-07 02:31:51.127734

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: agm005651909).

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 agm005651909
data_agm005651909
_cell_length_a     3.49301
_cell_length_b     9.27085
_cell_length_c     12.62143
_cell_angle_alpha  137.19329
_cell_angle_beta   97.86151
_cell_angle_gamma  79.18748
_cell_volume       272.80630
_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 0.72290 0.38862 0.83361 1.00000
  Dy2 Dy 0.27710 0.61138 0.16639 1.00000
  Er1 Er 0.39037 0.05417 0.83390 1.00000
  Er2 Er 0.60963 0.94583 0.16610 1.00000
  Er3 Er 0.94498 0.28093 0.17084 1.00000
  Er4 Er 0.16497 0.16802 0.49813 1.00000
  Er5 Er 0.05502 0.71907 0.82916 1.00000
  Er6 Er 0.83503 0.83198 0.50187 1.00000
  Pu1 Pu 0.50000 0.50000 0.50000 1.00000
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