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NpCoN3

Alexandria ALEX

Alex-ID: agm002223367 · Space group: C2/m (#12)

Basic Information

Formula
NpCoN3
Alex-ID
agm002223367
Elements
3
Sites
10
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
130.01
ų
Cell a
3.8104
Å
Cell b
5.4180
Å
Cell c
6.7273
Å
α angle
89.03
°
β angle
90.05
°
γ angle
110.57
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NpCoN3
Np
2.00 · 20.0%
Co
2.00 · 20.0%
N
6.00 · 60.0%

Energy & Stability

Energy above hull
0.2358
eV/atom
Formation energy
-0.5337
eV/atom
Corrected total energy
-93.1813
eV
Raw total energy
-93.1813
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0122
eV
DOS at Fermi level
18.2521
Total magnetisation
6.0000
μB

Additional Information

Prototype ID

ABC3_265_spg12

Decomposition

CoN Np4N7 N2

Computed at

2018-07-12 10:10:49

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: agm002223367).

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 agm002223367
data_agm002223367
_cell_length_a     3.81036
_cell_length_b     5.41804
_cell_length_c     6.72733
_cell_angle_alpha  89.02748
_cell_angle_beta   90.04528
_cell_angle_gamma  110.56757
_cell_volume       130.01008
_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 0.80680 0.61315 0.19587 1.00000
  Np2 Np 0.19320 0.38685 0.80413 1.00000
  Co1 Co 0.51652 0.03277 0.21224 1.00000
  Co2 Co 0.48348 0.96723 0.78776 1.00000
  N1 N 0.36140 0.72292 0.01077 1.00000
  N2 N 0.63860 0.27708 0.98923 1.00000
  N3 N 0.63421 0.26869 0.41336 1.00000
  N4 N 0.37698 0.75312 0.39773 1.00000
  N5 N 0.36579 0.73131 0.58664 1.00000
  N6 N 0.62302 0.24688 0.60227 1.00000
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