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Np2UPdS5

Alexandria ALEX

Alex-ID: agm005159487 · Space group: Cmc2_1 (#36)

Basic Information

Formula
Np2UPdS5
Alex-ID
agm005159487
Elements
4
Sites
18
Space group
Cmc2_1 (#36)
Crystal system
orthorhombic
Volume
363.14
ų
Cell a
3.7975
Å
Cell b
8.3619
Å
Cell c
11.7426
Å
α angle
90.00
°
β angle
90.00
°
γ angle
103.12
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Np2UPdS5
Np
4.00 · 22.2%
U
2.00 · 11.1%
Pd
2.00 · 11.1%
S
10.00 · 55.6%

Energy & Stability

Energy above hull
0.1423
eV/atom
Formation energy
-1.5353
eV/atom
Corrected total energy
-153.6357
eV
Raw total energy
-147.0011
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0111
eV
DOS at Fermi level
39.5920
Total magnetisation
-3.5023
μB

Additional Information

Prototype ID

ABC2D5_211_spg36

Decomposition

Np3S5 UPd8 Np2S3 U2PdS4

Computed at

2023-01-19 13:53:04.419343

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: agm005159487).

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 agm005159487
data_agm005159487
_cell_length_a     3.79749
_cell_length_b     8.36193
_cell_length_c     11.74264
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  103.12465
_cell_volume       363.13965
_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
  Np1 Np 0.88550 0.77100 0.82331 1.00000
  Np2 Np 0.11572 0.23143 0.69226 1.00000
  Np3 Np 0.11450 0.22900 0.32331 1.00000
  Np4 Np 0.88428 0.76857 0.19226 1.00000
  U1 U 0.80492 0.60983 0.51588 1.00000
  U2 U 0.19508 0.39017 0.01588 1.00000
  Pd1 Pd 0.55345 0.10690 0.93640 1.00000
  Pd2 Pd 0.44655 0.89310 0.43640 1.00000
  S1 S 0.35834 0.71667 0.01057 1.00000
  S2 S 0.69487 0.38975 0.85098 1.00000
  S3 S 0.49713 0.99427 0.75516 1.00000
  S4 S 0.29736 0.59472 0.67876 1.00000
  S5 S 0.96189 0.92377 0.56066 1.00000
  S6 S 0.64166 0.28333 0.51057 1.00000
  S7 S 0.30513 0.61025 0.35098 1.00000
  S8 S 0.50287 0.00573 0.25516 1.00000
  S9 S 0.70264 0.40528 0.17876 1.00000
  S10 S 0.03811 0.07623 0.06066 1.00000
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