Navigation

HEAS Data Platform · Materials Science Database

Nd4Dy3PuSe8

Alexandria ALEX

Alex-ID: agm044189684 · Space group: R-3m (#166)

Basic Information

Formula
Nd4Dy3PuSe8
Alex-ID
agm044189684
Elements
4
Sites
16
Space group
R-3m (#166)
Crystal system
trigonal
Volume
407.69
ų
Cell a
8.3525
Å
Cell b
8.3525
Å
Cell c
8.3525
Å
α angle
59.54
°
β angle
59.54
°
γ angle
59.54
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd4Dy3PuSe8
Nd
4.00 · 25.0%
Dy
3.00 · 18.8%
Pu
1.00 · 6.3%
Se
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0054
eV/atom
Formation energy
-1.7732
eV/atom
Corrected total energy
-103.5281
eV
Raw total energy
-103.5281
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
14.2600
Total magnetisation
5.7673
μB

Additional Information

Prototype ID

AB3C4D8_63_spg12

Decomposition

Dy4PuSe5 Nd3Dy2PuSe6 Nd4DySe5

Computed at

2025-01-16 04:53:49

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: agm044189684).

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 agm044189684
data_agm044189684
_cell_length_a     8.35253
_cell_length_b     8.35253
_cell_length_c     8.35253
_cell_angle_alpha  59.53560
_cell_angle_beta   59.53560
_cell_angle_gamma  59.53560
_cell_volume       407.68963
_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
  Nd1 Nd 0.00000 0.00000 0.00000 1.00000
  Nd2 Nd 0.00000 0.50000 0.50000 1.00000
  Nd3 Nd 0.50000 0.50000 0.00000 1.00000
  Nd4 Nd 0.50000 0.00000 0.50000 1.00000
  Dy1 Dy 0.00000 0.00000 0.50000 1.00000
  Dy2 Dy 0.00000 0.50000 0.00000 1.00000
  Dy3 Dy 0.50000 0.00000 0.00000 1.00000
  Pu1 Pu 0.50000 0.50000 0.50000 1.00000
  Se1 Se 0.74716 0.24359 0.74716 1.00000
  Se2 Se 0.74716 0.74716 0.24359 1.00000
  Se3 Se 0.75471 0.75471 0.75471 1.00000
  Se4 Se 0.24359 0.74716 0.74716 1.00000
  Se5 Se 0.75641 0.25284 0.25284 1.00000
  Se6 Se 0.24529 0.24529 0.24529 1.00000
  Se7 Se 0.25284 0.25284 0.75641 1.00000
  Se8 Se 0.25284 0.75641 0.25284 1.00000
Get direct link