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Dy2Pu3N4

Alexandria ALEX

Alex-ID: agm005690911 · Space group: C2/m (#12)

Basic Information

Formula
Dy2Pu3N4
Alex-ID
agm005690911
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
151.67
ų
Cell a
3.4990
Å
Cell b
6.1024
Å
Cell c
7.7571
Å
α angle
75.81
°
β angle
76.97
°
γ angle
73.34
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Dy2Pu3N4
Dy
2.00 · 22.2%
Pu
3.00 · 33.3%
N
4.00 · 44.4%

Energy & Stability

Energy above hull
0.1165
eV/atom
Formation energy
-1.3677
eV/atom
Corrected total energy
-96.3221
eV
Raw total energy
-96.3221
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0012
eV
DOS at Fermi level
17.5800
Total magnetisation
15.7369
μB

Additional Information

Prototype ID

A2B3C4_761_spg12

Decomposition

Dy3PuN4 DyPu2N3 Pu

Computed at

2023-06-27 19:21:24.662540

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: agm005690911).

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 agm005690911
data_agm005690911
_cell_length_a     3.49905
_cell_length_b     6.10235
_cell_length_c     7.75715
_cell_angle_alpha  75.80788
_cell_angle_beta   76.96554
_cell_angle_gamma  73.33970
_cell_volume       151.67330
_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 0.60680 0.17627 0.61012 1.00000
  Dy2 Dy 0.39320 0.82373 0.38988 1.00000
  Pu1 Pu 0.00000 0.00000 0.00000 1.00000
  Pu2 Pu 0.20158 0.40172 0.19513 1.00000
  Pu3 Pu 0.79842 0.59828 0.80487 1.00000
  N1 N 0.79850 0.09997 0.30303 1.00000
  N2 N 0.20150 0.90003 0.69697 1.00000
  N3 N 0.39550 0.30044 0.90857 1.00000
  N4 N 0.60450 0.69956 0.09143 1.00000
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