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Nd2PuSi2S8Cl

Alexandria ALEX

Alex-ID: agm010609282 · Space group: C2/c (#15)

Alexandria Database API

Basic Information

Formula
Nd2PuSi2S8Cl
Alex-ID
agm010609282
Elements
5
Sites
28
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
661.51
ų
Cell a
7.6429
Å
Cell b
8.5934
Å
Cell c
11.2551
Å
α angle
93.71
°
β angle
90.04
°
γ angle
116.20
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd2PuSi2S8Cl
Nd
4.00 · 14.3%
Pu
2.00 · 7.1%
Si
4.00 · 14.3%
S
16.00 · 57.1%
Cl
2.00 · 7.1%

Energy & Stability

Energy above hull
0.0423
eV/atom
Formation energy
-1.8299
eV/atom
Corrected total energy
-189.2290
eV
Raw total energy
-178.6136
eV

Electronic Structure

Indirect band gap
0.0191
eV
Direct band gap
0.0225
eV
DOS at Fermi level
19.0225
Total magnetisation
10.0000
μB

Additional Information

Prototype ID

ABC2D2E8_41_spg15

Decomposition

Nd4(SiS4)3 SiS2 Pu2S3 NdCl3

Computed at

2024-12-23 15:52:35

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: agm010609282).

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 agm010609282
data_agm010609282
_cell_length_a     7.64289
_cell_length_b     8.59343
_cell_length_c     11.25515
_cell_angle_alpha  93.71418
_cell_angle_beta   90.03769
_cell_angle_gamma  116.20330
_cell_volume       661.50887
_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 0.67973 0.61260 0.30565 1.00000
  Nd2 Nd 0.06669 0.38476 0.19456 1.00000
  Nd3 Nd 0.32027 0.38740 0.69435 1.00000
  Nd4 Nd 0.93331 0.61524 0.80544 1.00000
  Pu1 Pu 0.39694 0.00025 0.24970 1.00000
  Pu2 Pu 0.60306 0.99975 0.75030 1.00000
  Si1 Si 0.36769 0.67370 0.96315 1.00000
  Si2 Si 0.69478 0.32542 0.53729 1.00000
  Si3 Si 0.63231 0.32630 0.03685 1.00000
  Si4 Si 0.30522 0.67458 0.46271 1.00000
  S1 S 0.60688 0.70785 0.85510 1.00000
  S2 S 0.89981 0.29092 0.64553 1.00000
  S3 S 0.39312 0.29215 0.14490 1.00000
  S4 S 0.10019 0.70908 0.35447 1.00000
  S5 S 0.28563 0.87160 0.92653 1.00000
  S6 S 0.41516 0.12907 0.57402 1.00000
  S7 S 0.71437 0.12840 0.07347 1.00000
  S8 S 0.58484 0.87093 0.42598 1.00000
  S9 S 0.42914 0.70032 0.15062 1.00000
  S10 S 0.72906 0.29845 0.34972 1.00000
  S11 S 0.57086 0.29968 0.84938 1.00000
  S12 S 0.27094 0.70155 0.65028 1.00000
  S13 S 0.13511 0.42371 0.91522 1.00000
  S14 S 0.71164 0.57617 0.58421 1.00000
  S15 S 0.86489 0.57629 0.08478 1.00000
  S16 S 0.28836 0.42383 0.41579 1.00000
  Cl1 Cl 0.99227 0.99613 0.74990 1.00000
  Cl2 Cl 0.00773 0.00387 0.25010 1.00000
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