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CeNpN2

Alexandria ALEX

Alex-ID: agm014651773 · Space group: Fd-3m (#227)

Basic Information

Formula
CeNpN2
Alex-ID
agm014651773
Elements
3
Sites
16
Space group
Fd-3m (#227)
Crystal system
cubic
Volume
244.79
ų
Cell a
7.0216
Å
Cell b
7.0216
Å
Cell c
7.0216
Å
α angle
60.00
°
β angle
60.00
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CeNpN2
Ce
4.00 · 25.0%
Np
4.00 · 25.0%
N
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-1.4920
eV/atom
Corrected total energy
-162.9898
eV
Raw total energy
-162.9898
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0008
eV
DOS at Fermi level
36.4745
Total magnetisation
14.9890
μB

Additional Information

Prototype ID

ABC2_112_spg227

Decomposition

CeNpN2

Computed at

2024-12-22 12:55:13

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: agm014651773).

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 agm014651773
data_agm014651773
_cell_length_a     7.02162
_cell_length_b     7.02162
_cell_length_c     7.02162
_cell_angle_alpha  60.00000
_cell_angle_beta   60.00000
_cell_angle_gamma  60.00000
_cell_volume       244.79150
_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 0.12500 0.62500 0.12500 1.00000
  Ce2 Ce 0.12500 0.12500 0.62500 1.00000
  Ce3 Ce 0.12500 0.12500 0.12500 1.00000
  Ce4 Ce 0.62500 0.12500 0.12500 1.00000
  Np1 Np 0.62500 0.12500 0.62500 1.00000
  Np2 Np 0.62500 0.62500 0.12500 1.00000
  Np3 Np 0.62500 0.62500 0.62500 1.00000
  Np4 Np 0.12500 0.62500 0.62500 1.00000
  N1 N 0.86763 0.86763 0.86763 1.00000
  N2 N 0.39712 0.86763 0.86763 1.00000
  N3 N 0.85288 0.38237 0.38237 1.00000
  N4 N 0.38237 0.38237 0.38237 1.00000
  N5 N 0.86763 0.86763 0.39712 1.00000
  N6 N 0.86763 0.39712 0.86763 1.00000
  N7 N 0.38237 0.85288 0.38237 1.00000
  N8 N 0.38237 0.38237 0.85288 1.00000
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