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Nd2NpPdS5

Alexandria ALEX

Alex-ID: agm005159463 · Space group: Cmc2_1 (#36)

Basic Information

Formula
Nd2NpPdS5
Alex-ID
agm005159463
Elements
4
Sites
18
Space group
Cmc2_1 (#36)
Crystal system
orthorhombic
Volume
390.31
ų
Cell a
3.9232
Å
Cell b
8.5985
Å
Cell c
11.8838
Å
α angle
90.00
°
β angle
90.00
°
γ angle
103.19
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd2NpPdS5
Nd
4.00 · 22.2%
Np
2.00 · 11.1%
Pd
2.00 · 11.1%
S
10.00 · 55.6%

Energy & Stability

Energy above hull
0.0890
eV/atom
Formation energy
-1.8829
eV/atom
Corrected total energy
-130.5228
eV
Raw total energy
-123.8882
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0071
eV
DOS at Fermi level
19.6815
Total magnetisation
6.3462
μB

Additional Information

Prototype ID

ABC2D5_211_spg36

Decomposition

NpPd10 NpPd3S4 Nd2S3 Np2S3

Computed at

2023-01-19 13:53:40.018771

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: agm005159463).

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 agm005159463
data_agm005159463
_cell_length_a     3.92323
_cell_length_b     8.59852
_cell_length_c     11.88376
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  103.18724
_cell_volume       390.31469
_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 0.87982 0.75963 0.81842 1.00000
  Nd2 Nd 0.11066 0.22133 0.69237 1.00000
  Nd3 Nd 0.12018 0.24037 0.31842 1.00000
  Nd4 Nd 0.88934 0.77867 0.19237 1.00000
  Np1 Np 0.80643 0.61286 0.51440 1.00000
  Np2 Np 0.19357 0.38714 0.01440 1.00000
  Pd1 Pd 0.55439 0.10877 0.94352 1.00000
  Pd2 Pd 0.44561 0.89123 0.44352 1.00000
  S1 S 0.35651 0.71302 0.00777 1.00000
  S2 S 0.69318 0.38636 0.85292 1.00000
  S3 S 0.49541 0.99083 0.76175 1.00000
  S4 S 0.29345 0.58691 0.67369 1.00000
  S5 S 0.95795 0.91589 0.55914 1.00000
  S6 S 0.64349 0.28698 0.50777 1.00000
  S7 S 0.30682 0.61364 0.35292 1.00000
  S8 S 0.50459 0.00917 0.26175 1.00000
  S9 S 0.70655 0.41309 0.17369 1.00000
  S10 S 0.04205 0.08411 0.05914 1.00000
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