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Na3CeNp2N6

Alexandria ALEX

Alex-ID: agm004620145 · Space group: C2/m (#12)

Basic Information

Formula
Na3CeNp2N6
Alex-ID
agm004620145
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
182.14
ų
Cell a
3.5467
Å
Cell b
6.9979
Å
Cell c
7.7325
Å
α angle
102.48
°
β angle
103.26
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na3CeNp2N6
Na
3.00 · 25.0%
Ce
1.00 · 8.3%
Np
2.00 · 16.7%
N
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0041
eV/atom
Formation energy
-1.0683
eV/atom
Corrected total energy
-96.3067
eV
Raw total energy
-96.3067
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0047
eV
DOS at Fermi level
8.6381
Total magnetisation
3.0615
μB

Additional Information

Prototype ID

AB2C3D6_305_spg12

Decomposition

Na3CeNp2N6

Computed at

2022-06-28 07:56:16.795221

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: agm004620145).

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 agm004620145
data_agm004620145
_cell_length_a     3.54669
_cell_length_b     6.99791
_cell_length_c     7.73254
_cell_angle_alpha  102.48007
_cell_angle_beta   103.25794
_cell_angle_gamma  90.00000
_cell_volume       182.13981
_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
  Na1 Na 0.50000 0.50000 0.00000 1.00000
  Na2 Na 0.82976 0.16325 0.65952 1.00000
  Na3 Na 0.17024 0.83675 0.34048 1.00000
  Ce1 Ce 0.50000 0.00000 0.00000 1.00000
  Np1 Np 0.83168 0.66713 0.66337 1.00000
  Np2 Np 0.16832 0.33287 0.33663 1.00000
  N1 N 0.34227 0.87040 0.68455 1.00000
  N2 N 0.68716 0.55173 0.37433 1.00000
  N3 N 0.65773 0.12960 0.31545 1.00000
  N4 N 0.02665 0.23707 0.05329 1.00000
  N5 N 0.97335 0.76293 0.94671 1.00000
  N6 N 0.31284 0.44827 0.62567 1.00000
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