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Nd2DyPuS4

Alexandria ALEX

Alex-ID: agm030448319 · Space group: Imma (#74)

Alexandria Database API

Basic Information

Formula
Nd2DyPuS4
Alex-ID
agm030448319
Elements
4
Sites
16
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
361.93
ų
Cell a
7.9991
Å
Cell b
7.9991
Å
Cell c
7.9991
Å
α angle
119.94
°
β angle
120.05
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd2DyPuS4
Nd
4.00 · 25.0%
Dy
2.00 · 12.5%
Pu
2.00 · 12.5%
S
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0063
eV/atom
Formation energy
-2.2999
eV/atom
Corrected total energy
-126.7789
eV
Raw total energy
-121.4712
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0005
eV
DOS at Fermi level
17.9945
Total magnetisation
11.2450
μB

Additional Information

Prototype ID

ABC2D4_74_spg74

Decomposition

Nd3Dy2PuS6 Nd2PuS3 Dy2PuS3

Computed at

2025-01-16 06:59:09

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: agm030448319).

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 agm030448319
data_agm030448319
_cell_length_a     7.99913
_cell_length_b     7.99913
_cell_length_c     7.99913
_cell_angle_alpha  119.94014
_cell_angle_beta   120.05484
_cell_angle_gamma  90.00437
_cell_volume       361.93393
_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 0.00000 0.50000 0.00000 1.00000
  Nd4 Nd 0.00000 0.00000 0.50000 1.00000
  Dy1 Dy 0.50000 0.00000 0.00000 1.00000
  Dy2 Dy 0.50000 0.50000 0.50000 1.00000
  Pu1 Pu 0.50000 0.50000 0.00000 1.00000
  Pu2 Pu 0.00000 0.50000 0.50000 1.00000
  S1 S 0.25487 0.26213 0.50726 1.00000
  S2 S 0.25487 0.74762 0.99274 1.00000
  S3 S 0.74513 0.25238 0.00726 1.00000
  S4 S 0.74513 0.73787 0.49274 1.00000
  S5 S 0.73688 0.74667 0.99022 1.00000
  S6 S 0.25645 0.74667 0.50978 1.00000
  S7 S 0.74355 0.25333 0.49022 1.00000
  S8 S 0.26312 0.25333 0.00978 1.00000
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