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Np6CN3O2

Alexandria ALEX

Alex-ID: agm033900294 · Space group: C2/m (#12)

Basic Information

Formula
Np6CN3O2
Alex-ID
agm033900294
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
174.05
ų
Cell a
7.7123
Å
Cell b
7.7123
Å
Cell c
6.8945
Å
α angle
76.89
°
β angle
103.11
°
γ angle
154.12
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Np6CN3O2
Np
6.00 · 50.0%
C
1.00 · 8.3%
N
3.00 · 25.0%
O
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0359
eV/atom
Formation energy
-1.5129
eV/atom
Corrected total energy
-138.7974
eV
Raw total energy
-137.3928
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0045
eV
DOS at Fermi level
25.7528
Total magnetisation
18.5774
μB

Additional Information

Prototype ID

AB2C3D6_28_spg12

Decomposition

Np7O12 NpN Np C

Computed at

2025-02-06 23:41:03

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: agm033900294).

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 agm033900294
data_agm033900294
_cell_length_a     7.71230
_cell_length_b     7.71230
_cell_length_c     6.89455
_cell_angle_alpha  76.89013
_cell_angle_beta   103.10987
_cell_angle_gamma  154.12475
_cell_volume       174.05219
_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 0.33199 0.66801 0.41860 1.00000
  Np2 Np 0.66580 0.33420 0.08413 1.00000
  Np3 Np 0.66801 0.33199 0.58140 1.00000
  Np4 Np 0.99997 0.00003 0.75317 1.00000
  Np5 Np 0.00003 0.99997 0.24683 1.00000
  Np6 Np 0.33420 0.66580 0.91587 1.00000
  C1 C 0.50000 0.50000 0.50000 1.00000
  N1 N 0.50000 0.50000 0.00000 1.00000
  N2 N 0.83482 0.16518 0.66940 1.00000
  N3 N 0.16518 0.83482 0.33060 1.00000
  O1 O 0.83299 0.16701 0.16773 1.00000
  O2 O 0.16701 0.83299 0.83227 1.00000
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