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Np(Pd3Se)4

Alexandria ALEX

Alex-ID: agm099397284 · Space group: P1 (#1)

Basic Information

Formula
Np(Pd3Se)4
Alex-ID
agm099397284
Elements
3
Sites
17
Space group
P1 (#1)
Crystal system
triclinic
Volume
291.09
ų
Cell a
5.0513
Å
Cell b
7.5273
Å
Cell c
8.3955
Å
α angle
102.73
°
β angle
69.61
°
γ angle
98.25
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Np(Pd3Se)4
Np
1.00 · 5.9%
Pd
12.00 · 70.6%
Se
4.00 · 23.5%

Energy & Stability

Energy above hull
0.0727
eV/atom
Formation energy
-0.2317
eV/atom
Corrected total energy
-93.1560
eV
Raw total energy
-93.1560
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0032
eV
DOS at Fermi level
18.5683
Total magnetisation
3.2227
μB

Additional Information

Prototype ID

AB4C12_2086_spg1

Decomposition

NpPd3Se4 NpPd10 Pd3Se2

Computed at

2025-04-21 09:11:58

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: agm099397284).

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 agm099397284
data_agm099397284
_cell_length_a     5.05131
_cell_length_b     7.52725
_cell_length_c     8.39548
_cell_angle_alpha  102.73216
_cell_angle_beta   69.61376
_cell_angle_gamma  98.25285
_cell_volume       291.08627
_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 0.36477 0.72024 0.82145 1.00000
  Pd1 Pd 0.54765 0.07632 0.67597 1.00000
  Pd2 Pd 0.38957 0.06718 0.36910 1.00000
  Pd3 Pd 0.48628 0.41242 0.90764 1.00000
  Pd4 Pd 0.42257 0.41973 0.25592 1.00000
  Pd5 Pd 0.67763 0.76885 0.07920 1.00000
  Pd6 Pd 0.54396 0.74262 0.44655 1.00000
  Pd7 Pd 0.46790 0.07195 0.02133 1.00000
  Pd8 Pd 0.62059 0.41397 0.54568 1.00000
  Pd9 Pd 0.97337 0.83912 0.61122 1.00000
  Pd10 Pd 0.11258 0.70568 0.23537 1.00000
  Pd11 Pd 0.05781 0.26003 0.72511 1.00000
  Pd12 Pd 0.93637 0.24458 0.19339 1.00000
  Se1 Se 0.99356 0.00777 0.90500 1.00000
  Se2 Se 0.89297 0.01218 0.37249 1.00000
  Se3 Se 0.90602 0.47982 0.02830 1.00000
  Se4 Se 0.10640 0.50753 0.55628 1.00000
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