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NdY2(PuS2)3

Alexandria ALEX

Alex-ID: agm034335067 · Space group: C2/m (#12)

Basic Information

Formula
NdY2(PuS2)3
Alex-ID
agm034335067
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
263.61
ų
Cell a
8.8945
Å
Cell b
8.8945
Å
Cell c
7.9247
Å
α angle
76.51
°
β angle
76.51
°
γ angle
25.66
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NdY2(PuS2)3
Nd
1.00 · 8.3%
Y
2.00 · 16.7%
Pu
3.00 · 25.0%
S
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0088
eV/atom
Formation energy
-2.2388
eV/atom
Corrected total energy
-112.3250
eV
Raw total energy
-108.3442
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0020
eV
DOS at Fermi level
21.7081
Total magnetisation
5.6703
μB

Additional Information

Prototype ID

AB2C3D6_201_spg12

Decomposition

Y2PuS3 YPuS2 Nd2Pu3S5

Computed at

2024-10-15 18:46:35.555955

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: agm034335067).

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 agm034335067
data_agm034335067
_cell_length_a     8.89449
_cell_length_b     8.89449
_cell_length_c     7.92468
_cell_angle_alpha  76.51078
_cell_angle_beta   76.51078
_cell_angle_gamma  25.66104
_cell_volume       263.60881
_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 0.50000 0.50000 0.00000 1.00000
  Y1 Y 0.16433 0.16433 0.17226 1.00000
  Y2 Y 0.83567 0.83567 0.82774 1.00000
  Pu1 Pu 0.50000 0.50000 0.50000 1.00000
  Pu2 Pu 0.83323 0.83323 0.33263 1.00000
  Pu3 Pu 0.16677 0.16677 0.66737 1.00000
  S1 S 0.67056 0.67056 0.91880 1.00000
  S2 S 0.33250 0.33250 0.58338 1.00000
  S3 S 0.32944 0.32944 0.08120 1.00000
  S4 S 0.99967 0.99967 0.74273 1.00000
  S5 S 0.00033 0.00033 0.25727 1.00000
  S6 S 0.66750 0.66750 0.41662 1.00000
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