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Dy6ErPu

Alexandria ALEX

Alex-ID: agm005809142 · Space group: P-1 (#2)

Alexandria Database API

Basic Information

Formula
Dy6ErPu
Alex-ID
agm005809142
Elements
3
Sites
8
Space group
P-1 (#2)
Crystal system
triclinic
Volume
250.20
ų
Cell a
6.8390
Å
Cell b
6.4117
Å
Cell c
6.8423
Å
α angle
101.54
°
β angle
58.46
°
γ angle
93.57
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Dy6ErPu
Dy
6.00 · 75.0%
Er
1.00 · 12.5%
Pu
1.00 · 12.5%

Energy & Stability

Energy above hull
0.2276
eV/atom
Formation energy
0.2259
eV/atom
Corrected total energy
-44.7097
eV
Raw total energy
-44.7097
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0011
eV
DOS at Fermi level
14.4944
Total magnetisation
-6.4498
μB

Additional Information

Prototype ID

ABC6_253_spg12

Decomposition

Dy7Er2 Dy Pu

Computed at

2023-07-24 20:30:43.275142

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: agm005809142).

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 agm005809142
data_agm005809142
_cell_length_a     6.83898
_cell_length_b     6.41166
_cell_length_c     6.84231
_cell_angle_alpha  101.54298
_cell_angle_beta   58.45668
_cell_angle_gamma  93.56636
_cell_volume       250.20283
_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 0.09035 0.74391 0.48618 1.00000
  Dy2 Dy 0.56455 0.77284 0.53122 1.00000
  Dy3 Dy 0.43545 0.22716 0.46878 1.00000
  Dy4 Dy 0.90965 0.25609 0.51382 1.00000
  Dy5 Dy 0.56449 0.75144 0.00246 1.00000
  Dy6 Dy 0.43551 0.24856 0.99754 1.00000
  Er1 Er 0.00000 0.50000 0.00000 1.00000
  Pu1 Pu 0.00000 0.00000 0.00000 1.00000
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