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DyPuSbN

Alexandria ALEX

Alex-ID: agm005209908 · Space group: P4/nmm (#129)

Alexandria Database API

Basic Information

Formula
DyPuSbN
Alex-ID
agm005209908
Elements
4
Sites
8
Space group
P4/nmm (#129)
Crystal system
tetragonal
Volume
182.62
ų
Cell a
4.5452
Å
Cell b
4.5452
Å
Cell c
8.8400
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
DyPuSbN
Dy
2.00 · 25.0%
Pu
2.00 · 25.0%
Sb
2.00 · 25.0%
N
2.00 · 25.0%

Energy & Stability

Energy above hull
0.0380
eV/atom
Formation energy
-1.2494
eV/atom
Corrected total energy
-72.0164
eV
Raw total energy
-72.0164
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0151
eV
DOS at Fermi level
20.8554
Total magnetisation
9.9259
μB

Additional Information

Prototype ID

ABCD_85_spg129

Decomposition

Pu2SbN Dy4PuN5 DySb

Computed at

2022-07-10 15:40:50.601802

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: agm005209908).

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 agm005209908
data_agm005209908
_cell_length_a     4.54520
_cell_length_b     4.54520
_cell_length_c     8.83997
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       182.62320
_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 0.00000 0.00000 0.50000 1.00000
  Dy2 Dy 0.50000 0.50000 0.50000 1.00000
  Pu1 Pu 0.50000 0.00000 0.82786 1.00000
  Pu2 Pu 0.00000 0.50000 0.17214 1.00000
  Sb1 Sb 0.00000 0.50000 0.80516 1.00000
  Sb2 Sb 0.50000 0.00000 0.19484 1.00000
  N1 N 0.00000 0.50000 0.41608 1.00000
  N2 N 0.50000 0.00000 0.58392 1.00000
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