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Np2PaSiN5

Alexandria ALEX

Alex-ID: agm005146167 · Space group: P4/mbm (#127)

Alexandria Database API

Basic Information

Formula
Np2PaSiN5
Alex-ID
agm005146167
Elements
4
Sites
18
Space group
P4/mbm (#127)
Crystal system
tetragonal
Volume
211.41
ų
Cell a
5.8067
Å
Cell b
6.0339
Å
Cell c
6.0339
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Np2PaSiN5
Np
4.00 · 22.2%
Pa
2.00 · 11.1%
Si
2.00 · 11.1%
N
10.00 · 55.6%

Energy & Stability

Energy above hull
0.4197
eV/atom
Formation energy
-1.0806
eV/atom
Corrected total energy
-180.5826
eV
Raw total energy
-180.5826
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0701
eV
DOS at Fermi level
13.7808
Total magnetisation
0.0061
μB

Additional Information

Prototype ID

ABC2D5_267_spg127

Decomposition

PaSiN Np(PaN2)6 NpN Si3N4

Computed at

2023-01-16 22:39:22.045605

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: agm005146167).

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 agm005146167
data_agm005146167
_cell_length_a     5.80673
_cell_length_b     6.03389
_cell_length_c     6.03389
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       211.41030
_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 0.50000 0.64883 0.14883 1.00000
  Np2 Np 0.50000 0.14883 0.35117 1.00000
  Np3 Np 0.50000 0.85117 0.64883 1.00000
  Np4 Np 0.50000 0.35117 0.85117 1.00000
  Pa1 Pa 0.00000 0.50000 0.50000 1.00000
  Pa2 Pa 0.00000 0.00000 0.00000 1.00000
  Si1 Si 0.00000 0.00000 0.50000 1.00000
  Si2 Si 0.00000 0.50000 0.00000 1.00000
  N1 N 0.50000 0.50000 0.50000 1.00000
  N2 N 0.50000 0.00000 0.00000 1.00000
  N3 N 0.21419 0.15701 0.65701 1.00000
  N4 N 0.21419 0.84299 0.34299 1.00000
  N5 N 0.21419 0.34299 0.15701 1.00000
  N6 N 0.21419 0.65701 0.84299 1.00000
  N7 N 0.78581 0.15701 0.65701 1.00000
  N8 N 0.78581 0.65701 0.84299 1.00000
  N9 N 0.78581 0.84299 0.34299 1.00000
  N10 N 0.78581 0.34299 0.15701 1.00000
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