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CeNpN3

Alexandria ALEX

Alex-ID: agm005754344 · Space group: C2/c (#15)

Basic Information

Formula
CeNpN3
Alex-ID
agm005754344
Elements
3
Sites
20
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
291.19
ų
Cell a
5.9279
Å
Cell b
5.9279
Å
Cell c
10.2810
Å
α angle
72.67
°
β angle
72.67
°
γ angle
59.08
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CeNpN3
Ce
4.00 · 20.0%
Np
4.00 · 20.0%
N
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0486
eV/atom
Formation energy
-1.4447
eV/atom
Corrected total energy
-199.8228
eV
Raw total energy
-199.8228
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0037
eV
DOS at Fermi level
28.5344
Total magnetisation
8.0367
μB

Additional Information

Prototype ID

ABC3_5069_spg15

Decomposition

Ce3NpN6 Np2N3

Computed at

2023-07-07 20:59:11.753480

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: agm005754344).

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 agm005754344
data_agm005754344
_cell_length_a     5.92787
_cell_length_b     5.92787
_cell_length_c     10.28099
_cell_angle_alpha  72.66881
_cell_angle_beta   72.66881
_cell_angle_gamma  59.07667
_cell_volume       291.18514
_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
  Ce1 Ce 0.90982 0.35797 0.86677 1.00000
  Ce2 Ce 0.64203 0.09018 0.63323 1.00000
  Ce3 Ce 0.09018 0.64203 0.13323 1.00000
  Ce4 Ce 0.35797 0.90982 0.36677 1.00000
  Np1 Np 0.00000 0.50000 0.50000 1.00000
  Np2 Np 0.50000 0.00000 0.00000 1.00000
  Np3 Np 0.73985 0.26015 0.25000 1.00000
  Np4 Np 0.26015 0.73985 0.75000 1.00000
  N1 N 0.85505 0.81925 0.84692 1.00000
  N2 N 0.18075 0.14495 0.65308 1.00000
  N3 N 0.14495 0.18075 0.15308 1.00000
  N4 N 0.81925 0.85505 0.34692 1.00000
  N5 N 0.67347 0.63913 0.66581 1.00000
  N6 N 0.36087 0.32653 0.83419 1.00000
  N7 N 0.32653 0.36087 0.33419 1.00000
  N8 N 0.63913 0.67347 0.16581 1.00000
  N9 N 0.30003 0.82936 0.93595 1.00000
  N10 N 0.17064 0.69997 0.56405 1.00000
  N11 N 0.82936 0.30003 0.43595 1.00000
  N12 N 0.69997 0.17064 0.06405 1.00000
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