Navigation

HEAS Data Platform · Materials Science Database

NpN4O11

Alexandria ALEX

Alex-ID: agm005261886 · Space group: R-3c (#167)

Alexandria Database API

Basic Information

Formula
NpN4O11
Alex-ID
agm005261886
Elements
3
Sites
32
Space group
R-3c (#167)
Crystal system
trigonal
Volume
544.25
ų
Cell a
8.6634
Å
Cell b
8.6634
Å
Cell c
8.6634
Å
α angle
68.73
°
β angle
68.73
°
γ angle
68.73
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NpN4O11
Np
2.00 · 6.3%
N
8.00 · 25.0%
O
22.00 · 68.8%

Energy & Stability

Energy above hull
0.3274
eV/atom
Formation energy
-1.0971
eV/atom
Corrected total energy
-233.6890
eV
Raw total energy
-218.2387
eV

Electronic Structure

Indirect band gap
0.2248
eV
Direct band gap
0.2260
eV
DOS at Fermi level
12.8963
Total magnetisation
6.2791
μB

Additional Information

Prototype ID

AB4C11_46_spg167

Decomposition

NpO3 NO2

Computed at

2024-10-14 21:06:03

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: agm005261886).

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 agm005261886
data_agm005261886
_cell_length_a     8.66338
_cell_length_b     8.66338
_cell_length_c     8.66338
_cell_angle_alpha  68.72691
_cell_angle_beta   68.72691
_cell_angle_gamma  68.72691
_cell_volume       544.25404
_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 0.25000 0.25000 0.25000 1.00000
  Np2 Np 0.75000 0.75000 0.75000 1.00000
  N1 N 0.50000 0.50000 0.50000 1.00000
  N2 N 0.00000 0.00000 0.00000 1.00000
  N3 N 0.54434 0.95566 0.25000 1.00000
  N4 N 0.25000 0.54434 0.95566 1.00000
  N5 N 0.95566 0.25000 0.54434 1.00000
  N6 N 0.75000 0.45566 0.04434 1.00000
  N7 N 0.04434 0.75000 0.45566 1.00000
  N8 N 0.45566 0.04434 0.75000 1.00000
  O1 O 0.16052 0.16052 0.16052 1.00000
  O2 O 0.66052 0.66052 0.66052 1.00000
  O3 O 0.83948 0.83948 0.83948 1.00000
  O4 O 0.33948 0.33948 0.33948 1.00000
  O5 O 0.66794 0.83206 0.25000 1.00000
  O6 O 0.25000 0.66794 0.83206 1.00000
  O7 O 0.83206 0.25000 0.66794 1.00000
  O8 O 0.75000 0.33206 0.16794 1.00000
  O9 O 0.16794 0.75000 0.33206 1.00000
  O10 O 0.33206 0.16794 0.75000 1.00000
  O11 O 0.40949 0.96813 0.38062 1.00000
  O12 O 0.38062 0.40949 0.96813 1.00000
  O13 O 0.96813 0.38062 0.40949 1.00000
  O14 O 0.88062 0.46813 0.90949 1.00000
  O15 O 0.90949 0.88062 0.46813 1.00000
  O16 O 0.46813 0.90949 0.88062 1.00000
  O17 O 0.59051 0.03187 0.61938 1.00000
  O18 O 0.61938 0.59051 0.03187 1.00000
  O19 O 0.03187 0.61938 0.59051 1.00000
  O20 O 0.11938 0.53187 0.09051 1.00000
  O21 O 0.09051 0.11938 0.53187 1.00000
  O22 O 0.53187 0.09051 0.11938 1.00000
Get direct link