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Np2PaPdS5

Alexandria ALEX

Alex-ID: agm005159502 · Space group: Cmc2_1 (#36)

Basic Information

Formula
Np2PaPdS5
Alex-ID
agm005159502
Elements
4
Sites
18
Space group
Cmc2_1 (#36)
Crystal system
orthorhombic
Volume
367.94
ų
Cell a
3.8188
Å
Cell b
8.2946
Å
Cell c
11.9368
Å
α angle
90.00
°
β angle
90.00
°
γ angle
103.31
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Np2PaPdS5
Np
4.00 · 22.2%
Pa
2.00 · 11.1%
Pd
2.00 · 11.1%
S
10.00 · 55.6%

Energy & Stability

Energy above hull
0.1268
eV/atom
Formation energy
-1.6312
eV/atom
Corrected total energy
-151.7820
eV
Raw total energy
-145.1474
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0101
eV
DOS at Fermi level
31.6179
Total magnetisation
-0.3074
μB

Additional Information

Prototype ID

ABC2D5_248_spg36

Decomposition

Np2S3 PaPd8 NpPaS4 NpPa3S8

Computed at

2023-01-19 13:53:33.590874

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: agm005159502).

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 agm005159502
data_agm005159502
_cell_length_a     3.81875
_cell_length_b     8.29457
_cell_length_c     11.93682
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  103.30861
_cell_volume       367.94330
_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 0.89109 0.78219 0.85119 1.00000
  Np2 Np 0.11825 0.23649 0.69693 1.00000
  Np3 Np 0.10891 0.21781 0.35119 1.00000
  Np4 Np 0.88175 0.76351 0.19693 1.00000
  Pa1 Pa 0.81729 0.63458 0.52351 1.00000
  Pa2 Pa 0.18271 0.36542 0.02351 1.00000
  Pd1 Pd 0.55723 0.11446 0.91896 1.00000
  Pd2 Pd 0.44277 0.88554 0.41896 1.00000
  S1 S 0.34766 0.69532 0.02157 1.00000
  S2 S 0.69855 0.39709 0.85629 1.00000
  S3 S 0.49353 0.98706 0.74226 1.00000
  S4 S 0.30459 0.60917 0.68634 1.00000
  S5 S 0.98659 0.97317 0.52693 1.00000
  S6 S 0.65234 0.30468 0.52157 1.00000
  S7 S 0.30145 0.60291 0.35629 1.00000
  S8 S 0.50647 0.01294 0.24226 1.00000
  S9 S 0.69541 0.39083 0.18634 1.00000
  S10 S 0.01341 0.02683 0.02693 1.00000
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