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Np2Pa3N8

Alexandria ALEX

Alex-ID: agm005644151 · Space group: P2/m (#10)

Basic Information

Formula
Np2Pa3N8
Alex-ID
agm005644151
Elements
3
Sites
13
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
232.85
ų
Cell a
3.7462
Å
Cell b
9.5046
Å
Cell c
10.8514
Å
α angle
142.94
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Np2Pa3N8
Np
2.00 · 15.4%
Pa
3.00 · 23.1%
N
8.00 · 61.5%

Energy & Stability

Energy above hull
0.2039
eV/atom
Formation energy
-1.5592
eV/atom
Corrected total energy
-138.2675
eV
Raw total energy
-138.2675
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0043
eV
DOS at Fermi level
13.4707
Total magnetisation
5.0000
μB

Additional Information

Prototype ID

A2B3C8_382_spg10

Decomposition

Np(PaN2)6 Np2N3 NpN

Computed at

2023-06-16 05:59:02.357695

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: agm005644151).

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 agm005644151
data_agm005644151
_cell_length_a     3.74618
_cell_length_b     9.50455
_cell_length_c     10.85142
_cell_angle_alpha  142.93917
_cell_angle_beta   90.00134
_cell_angle_gamma  89.99964
_cell_volume       232.85280
_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 0.49998 0.29420 0.65701 1.00000
  Np2 Np 0.50002 0.70580 0.34299 1.00000
  Pa1 Pa 0.50000 0.00000 0.00000 1.00000
  Pa2 Pa 1.00000 0.20728 0.88318 1.00000
  Pa3 Pa 0.00000 0.79272 0.11682 1.00000
  N1 N 0.00001 0.61595 0.19514 1.00000
  N2 N 0.99999 0.38405 0.80486 1.00000
  N3 N 0.00001 0.06290 0.16453 1.00000
  N4 N 0.99999 0.93710 0.83547 1.00000
  N5 N 0.49999 0.68656 0.92099 1.00000
  N6 N 0.49998 0.06771 0.67005 1.00000
  N7 N 0.50002 0.93229 0.32995 1.00000
  N8 N 0.50001 0.31344 0.07901 1.00000
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