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NdPu4S5

Alexandria ALEX

Alex-ID: agm058100511 · Space group: I4/m (#87)

Basic Information

Formula
NdPu4S5
Alex-ID
agm058100511
Elements
3
Sites
10
Space group
I4/m (#87)
Crystal system
tetragonal
Volume
223.91
ų
Cell a
6.9033
Å
Cell b
6.9033
Å
Cell c
6.9033
Å
α angle
99.60
°
β angle
99.60
°
γ angle
131.79
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NdPu4S5
Nd
1.00 · 10.0%
Pu
4.00 · 40.0%
S
5.00 · 50.0%

Energy & Stability

Energy above hull
0.0102
eV/atom
Formation energy
-2.1484
eV/atom
Corrected total energy
-104.2210
eV
Raw total energy
-100.9037
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0050
eV
DOS at Fermi level
34.8955
Total magnetisation
22.6668
μB

Additional Information

Prototype ID

AB4C5_3_spg79

Decomposition

Nd2Pu3S5 PuS

Computed at

2024-11-03 03:20:49.035810

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: agm058100511).

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 agm058100511
data_agm058100511
_cell_length_a     6.90332
_cell_length_b     6.90332
_cell_length_c     6.90332
_cell_angle_alpha  99.60353
_cell_angle_beta   99.60353
_cell_angle_gamma  131.78528
_cell_volume       223.91019
_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 0.00000 0.00000 0.00000 1.00000
  Pu1 Pu 0.79919 0.39832 0.19751 1.00000
  Pu2 Pu 0.60168 0.79919 0.40087 1.00000
  Pu3 Pu 0.39832 0.20081 0.59913 1.00000
  Pu4 Pu 0.20081 0.60168 0.80249 1.00000
  S1 S 0.30625 0.89837 0.20462 1.00000
  S2 S 0.10163 0.30625 0.40788 1.00000
  S3 S 0.89837 0.69375 0.59212 1.00000
  S4 S 0.69375 0.10163 0.79538 1.00000
  S5 S 0.50000 0.50000 0.00000 1.00000
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