Navigation

HEAS Data Platform · Materials Science Database

Nd2Sm(PuS2)3

Alexandria ALEX

Alex-ID: agm031127692 · Space group: C2/m (#12)

Basic Information

Formula
Nd2Sm(PuS2)3
Alex-ID
agm031127692
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
271.79
ų
Cell a
8.9527
Å
Cell b
8.9527
Å
Cell c
8.0156
Å
α angle
76.83
°
β angle
103.17
°
γ angle
154.21
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd2Sm(PuS2)3
Nd
2.00 · 16.7%
Sm
1.00 · 8.3%
Pu
3.00 · 25.0%
S
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0073
eV/atom
Formation energy
-2.2454
eV/atom
Corrected total energy
-108.9736
eV
Raw total energy
-104.9928
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0016
eV
DOS at Fermi level
23.6145
Total magnetisation
16.7357
μB

Additional Information

Prototype ID

AB2C3D6_598_spg1

Decomposition

Nd2Pu3S5 Nd2PuS3 Sm2Pu3S5

Computed at

2025-01-19 09:56:32

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: agm031127692).

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 agm031127692
data_agm031127692
_cell_length_a     8.95274
_cell_length_b     8.95274
_cell_length_c     8.01565
_cell_angle_alpha  76.82610
_cell_angle_beta   103.17390
_cell_angle_gamma  154.20822
_cell_volume       271.79067
_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 0.83338 0.16662 0.16669 1.00000
  Nd2 Nd 0.16662 0.83338 0.83331 1.00000
  Sm1 Sm 0.50000 0.50000 0.50000 1.00000
  Pu1 Pu 0.50000 0.50000 0.00000 1.00000
  Pu2 Pu 0.83289 0.16711 0.66666 1.00000
  Pu3 Pu 0.16711 0.83289 0.33334 1.00000
  S1 S 0.33235 0.66765 0.42357 1.00000
  S2 S 0.66421 0.33579 0.08935 1.00000
  S3 S 0.66765 0.33235 0.57643 1.00000
  S4 S 0.99739 0.00261 0.75230 1.00000
  S5 S 0.00261 0.99739 0.24770 1.00000
  S6 S 0.33579 0.66421 0.91065 1.00000
Get direct link