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PrNd2(PuS2)3

Alexandria ALEX

Alex-ID: agm033264372 · Space group: C2/m (#12)

Basic Information

Formula
PrNd2(PuS2)3
Alex-ID
agm033264372
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
275.12
ų
Cell a
8.9912
Å
Cell b
8.9912
Å
Cell c
8.0497
Å
α angle
76.78
°
β angle
103.22
°
γ angle
154.22
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PrNd2(PuS2)3
Pr
1.00 · 8.3%
Nd
2.00 · 16.7%
Pu
3.00 · 25.0%
S
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0068
eV/atom
Formation energy
-2.2431
eV/atom
Corrected total energy
-109.0065
eV
Raw total energy
-105.0257
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
23.8576
Total magnetisation
16.6875
μB

Additional Information

Prototype ID

AB2C3D6_28_spg12

Decomposition

Nd2Pu3S5 Pr2PuS3 PrNdPuS3

Computed at

2024-12-23 21:43:07

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: agm033264372).

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 agm033264372
data_agm033264372
_cell_length_a     8.99116
_cell_length_b     8.99116
_cell_length_c     8.04969
_cell_angle_alpha  76.77904
_cell_angle_beta   103.22096
_cell_angle_gamma  154.22049
_cell_volume       275.11513
_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
  Pr1 Pr 0.50000 0.50000 0.50000 1.00000
  Nd1 Nd 0.83328 0.16672 0.16677 1.00000
  Nd2 Nd 0.16672 0.83328 0.83323 1.00000
  Pu1 Pu 0.50000 0.50000 0.00000 1.00000
  Pu2 Pu 0.83357 0.16643 0.66689 1.00000
  Pu3 Pu 0.16643 0.83357 0.33311 1.00000
  S1 S 0.33014 0.66986 0.42243 1.00000
  S2 S 0.66428 0.33572 0.08918 1.00000
  S3 S 0.66986 0.33014 0.57757 1.00000
  S4 S 0.99772 0.00228 0.75820 1.00000
  S5 S 0.00228 0.99772 0.24180 1.00000
  S6 S 0.33572 0.66428 0.91082 1.00000
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