Nd9Pu3Si8(S8Cl)4

Alexandria ALEX

Alex-ID: agm010656160 · Space group: P1 (#1)

Alexandria Database API

Basic Information

Formula

Nd9Pu3Si8(S8Cl)4

Alex-ID

agm010656160

Elements

Sites

Space group

P1 (#1)

Crystal system

triclinic

Volume

1,320.31

Å³

Cell a

9.0439

Cell b

12.9833

Cell c

13.2662

α angle

62.60

β angle

81.92

γ angle

72.70

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Nd9Pu3Si8(S8Cl)4

9.00 · 16.1%

3.00 · 5.4%

8.00 · 14.3%

32.00 · 57.1%

4.00 · 7.1%

Energy & Stability

Energy above hull

0.0306

eV/atom

Formation energy

-1.8591

eV/atom

Corrected total energy

-370.5372

Raw total energy

-349.3064

Electronic Structure

Indirect band gap

0.0007

Direct band gap

0.0019

DOS at Fermi level

33.3185

Total magnetisation

15.0000

μB

Additional Information

Prototype ID

A3B4C8D9E32_0_spg1

Decomposition

Nd4(SiS4)3 SiS2 Pu2S3 NdCl3

Computed at

2024-08-25 00:09:58.329241

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: agm010656160).

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

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Raw CIF Data

# CIF generated by HEAS from Alexandria entry agm010656160
data_agm010656160
_cell_length_a     9.04388
_cell_length_b     12.98332
_cell_length_c     13.26617
_cell_angle_alpha  62.59552
_cell_angle_beta   81.92468
_cell_angle_gamma  72.69797
_cell_volume       1320.31443
_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 0.60905 0.00352 0.31560 1.00000
  Nd2 Nd 0.71578 0.86856 0.95059 1.00000
  Nd3 Nd 0.21534 0.36836 0.44969 1.00000
  Nd4 Nd 0.88991 0.49539 0.18488 1.00000
  Nd5 Nd 0.39118 0.99498 0.68466 1.00000
  Nd6 Nd 0.68697 0.31165 0.93711 1.00000
  Nd7 Nd 0.19110 0.81021 0.43817 1.00000
  Nd8 Nd 0.31142 0.68988 0.06232 1.00000
  Nd9 Nd 0.81076 0.18921 0.56178 1.00000
  Pu1 Pu 0.28406 0.13395 0.04614 1.00000
  Pu2 Pu 0.79146 0.62972 0.55064 1.00000
  Pu3 Pu 0.10693 0.50387 0.81513 1.00000
  Si1 Si 0.71502 0.60591 0.91688 1.00000
  Si2 Si 0.21448 0.10539 0.41589 1.00000
  Si3 Si 0.00889 0.68064 0.29234 1.00000
  Si4 Si 0.50730 0.18099 0.79189 1.00000
  Si5 Si 0.28421 0.39416 0.08153 1.00000
  Si6 Si 0.78674 0.89250 0.58387 1.00000
  Si7 Si 0.99170 0.31916 0.70941 1.00000
  Si8 Si 0.49207 0.82048 0.20900 1.00000
  S1 S 0.76234 0.53859 0.79410 1.00000
  S2 S 0.25989 0.03876 0.29276 1.00000
  S3 S 0.40375 0.31382 0.85086 1.00000
  S4 S 0.90822 0.81194 0.35366 1.00000
  S5 S 0.23881 0.46283 0.20367 1.00000
  S6 S 0.74061 0.96213 0.70525 1.00000
  S7 S 0.59296 0.68813 0.14862 1.00000
  S8 S 0.09213 0.18756 0.64842 1.00000
  S9 S 0.91423 0.65064 0.93714 1.00000
  S10 S 0.41277 0.15120 0.43660 1.00000
  S11 S 0.90202 0.53568 0.38135 1.00000
  S12 S 0.40122 0.03567 0.88116 1.00000
  S13 S 0.08668 0.34707 0.06221 1.00000
  S14 S 0.58974 0.84497 0.56489 1.00000
  S15 S 0.09869 0.46389 0.62154 1.00000
  S16 S 0.59647 0.96628 0.11907 1.00000
  S17 S 0.66671 0.46396 0.06882 1.00000
  S18 S 0.16999 0.96242 0.56864 1.00000
  S19 S 0.24597 0.61492 0.34063 1.00000
  S20 S 0.74410 0.11622 0.84066 1.00000
  S21 S 0.32849 0.53694 0.92898 1.00000
  S22 S 0.83159 0.03592 0.43177 1.00000
  S23 S 0.75508 0.38758 0.65990 1.00000
  S24 S 0.25560 0.88719 0.15907 1.00000
  S25 S 0.52679 0.76299 0.87520 1.00000
  S26 S 0.02634 0.26258 0.37499 1.00000
  S27 S 0.97864 0.74026 0.11639 1.00000
  S28 S 0.47830 0.23929 0.61588 1.00000
  S29 S 0.47122 0.23671 0.12284 1.00000
  S30 S 0.97530 0.73526 0.62597 1.00000
  S31 S 0.02107 0.26029 0.88548 1.00000
  S32 S 0.52443 0.76019 0.38505 1.00000
  Cl1 Cl 0.66291 0.38038 0.36487 1.00000
  Cl2 Cl 0.16352 0.88031 0.86487 1.00000
  Cl3 Cl 0.33518 0.61788 0.63563 1.00000
  Cl4 Cl 0.83387 0.12103 0.13550 1.00000

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