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Nd2DyPuSe4

Alexandria ALEX

Alex-ID: agm034161269 · Space group: Imma (#74)

Basic Information

Formula
Nd2DyPuSe4
Alex-ID
agm034161269
Elements
4
Sites
16
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
410.10
ų
Cell a
8.3393
Å
Cell b
8.3393
Å
Cell c
8.3393
Å
α angle
119.90
°
β angle
120.09
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd2DyPuSe4
Nd
4.00 · 25.0%
Dy
2.00 · 12.5%
Pu
2.00 · 12.5%
Se
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0046
eV/atom
Formation energy
-1.7514
eV/atom
Corrected total energy
-112.9086
eV
Raw total energy
-112.9086
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0047
eV
DOS at Fermi level
20.5035
Total magnetisation
11.6402
μB

Additional Information

Prototype ID

ABC2D4_74_spg74

Decomposition

Nd3Dy2PuSe6 Dy2PuSe3 Nd2PuSe3

Computed at

2024-12-20 12:22:34

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: agm034161269).

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 agm034161269
data_agm034161269
_cell_length_a     8.33935
_cell_length_b     8.33935
_cell_length_c     8.33935
_cell_angle_alpha  119.90460
_cell_angle_beta   120.09244
_cell_angle_gamma  90.00264
_cell_volume       410.09951
_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 0.50000 0.00000 0.50000 1.00000
  Nd3 Nd 0.50000 0.00000 0.00000 1.00000
  Nd4 Nd 0.50000 0.50000 0.50000 1.00000
  Dy1 Dy 0.00000 0.50000 0.00000 1.00000
  Dy2 Dy 0.00000 0.00000 0.50000 1.00000
  Pu1 Pu 0.50000 0.50000 0.00000 1.00000
  Pu2 Pu 0.00000 0.50000 0.50000 1.00000
  Se1 Se 0.75454 0.74895 0.49442 1.00000
  Se2 Se 0.75454 0.26012 0.00558 1.00000
  Se3 Se 0.24546 0.73988 0.99442 1.00000
  Se4 Se 0.24546 0.25105 0.50558 1.00000
  Se5 Se 0.75656 0.74743 0.00912 1.00000
  Se6 Se 0.23831 0.74743 0.49088 1.00000
  Se7 Se 0.76169 0.25257 0.50912 1.00000
  Se8 Se 0.24344 0.25257 0.99088 1.00000
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