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Dy2Er5Pu

Alexandria ALEX

Alex-ID: agm005938176 · Space group: C2/c (#15)

Alexandria Database API

Basic Information

Formula
Dy2Er5Pu
Alex-ID
agm005938176
Elements
3
Sites
16
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
491.14
ų
Cell a
6.5756
Å
Cell b
6.5674
Å
Cell c
11.8869
Å
α angle
77.98
°
β angle
78.02
°
γ angle
87.40
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Dy2Er5Pu
Dy
4.00 · 25.0%
Er
10.00 · 62.5%
Pu
2.00 · 12.5%

Energy & Stability

Energy above hull
0.1812
eV/atom
Formation energy
0.1774
eV/atom
Corrected total energy
-89.8682
eV
Raw total energy
-89.8682
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0015
eV
DOS at Fermi level
30.1443
Total magnetisation
13.0873
μB

Additional Information

Prototype ID

AB2C5_1124_spg15

Decomposition

Dy5Er4 DyEr5 Pu

Computed at

2023-08-24 16:06:16

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: agm005938176).

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 agm005938176
data_agm005938176
_cell_length_a     6.57564
_cell_length_b     6.56737
_cell_length_c     11.88695
_cell_angle_alpha  77.97793
_cell_angle_beta   78.02073
_cell_angle_gamma  87.40362
_cell_volume       491.14008
_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 0.50000 0.00000 0.00000 1.00000
  Dy2 Dy 0.50000 0.50000 0.00000 1.00000
  Dy3 Dy 0.50000 0.50000 0.50000 1.00000
  Dy4 Dy 0.00000 0.50000 0.50000 1.00000
  Er1 Er 0.72922 0.26981 0.74986 1.00000
  Er2 Er 0.27078 0.73019 0.25014 1.00000
  Er3 Er 0.24965 0.12420 0.73889 1.00000
  Er4 Er 0.73786 0.01297 0.51842 1.00000
  Er5 Er 0.12223 0.25112 0.23893 1.00000
  Er6 Er 0.98621 0.26215 0.98156 1.00000
  Er7 Er 0.01379 0.73785 0.01843 1.00000
  Er8 Er 0.26214 0.98703 0.48158 1.00000
  Er9 Er 0.87776 0.74889 0.76107 1.00000
  Er10 Er 0.75036 0.87580 0.26111 1.00000
  Pu1 Pu 0.63374 0.36415 0.24985 1.00000
  Pu2 Pu 0.36626 0.63584 0.75015 1.00000
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