Navigation

HEAS Data Platform · Materials Science Database

NdSm3(PuS3)2

Alexandria ALEX

Alex-ID: agm033851598 · Space group: C2/m (#12)

Basic Information

Formula
NdSm3(PuS3)2
Alex-ID
agm033851598
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
272.08
ų
Cell a
8.9528
Å
Cell b
8.9528
Å
Cell c
8.0158
Å
α angle
76.88
°
β angle
103.12
°
γ angle
154.19
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NdSm3(PuS3)2
Nd
1.00 · 8.3%
Sm
3.00 · 25.0%
Pu
2.00 · 16.7%
S
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0067
eV/atom
Formation energy
-2.2875
eV/atom
Corrected total energy
-99.8215
eV
Raw total energy
-95.8408
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0066
eV
DOS at Fermi level
16.9021
Total magnetisation
11.3736
μB

Additional Information

Prototype ID

AB2C3D6_598_spg1

Decomposition

NdSmPuS3 Sm2PuS3

Computed at

2024-11-27 05:54:01.144153

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: agm033851598).

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 agm033851598
data_agm033851598
_cell_length_a     8.95283
_cell_length_b     8.95283
_cell_length_c     8.01578
_cell_angle_alpha  76.87997
_cell_angle_beta   103.12003
_cell_angle_gamma  154.18612
_cell_volume       272.07962
_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
  Sm1 Sm 0.50000 0.50000 0.50000 1.00000
  Sm2 Sm 0.16565 0.83435 0.83261 1.00000
  Sm3 Sm 0.83435 0.16565 0.16739 1.00000
  Pu1 Pu 0.16660 0.83340 0.33348 1.00000
  Pu2 Pu 0.83340 0.16660 0.66652 1.00000
  S1 S 0.66836 0.33164 0.08730 1.00000
  S2 S 0.33202 0.66798 0.42008 1.00000
  S3 S 0.33164 0.66836 0.91270 1.00000
  S4 S 0.99864 0.00136 0.74571 1.00000
  S5 S 0.00136 0.99864 0.25429 1.00000
  S6 S 0.66798 0.33202 0.57992 1.00000
Get direct link