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Ce3Np2UN6

Alexandria ALEX

Alex-ID: agm034223093 · Space group: C2/m (#12)

Basic Information

Formula
Ce3Np2UN6
Alex-ID
agm034223093
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
182.09
ų
Cell a
7.8426
Å
Cell b
7.8426
Å
Cell c
7.0183
Å
α angle
76.55
°
β angle
103.45
°
γ angle
154.26
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce3Np2UN6
Ce
3.00 · 25.0%
Np
2.00 · 16.7%
U
1.00 · 8.3%
N
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0040
eV/atom
Formation energy
-1.5416
eV/atom
Corrected total energy
-121.1858
eV
Raw total energy
-121.1858
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0024
eV
DOS at Fermi level
22.4671
Total magnetisation
7.6778
μB

Additional Information

Prototype ID

AB2C3D6_125_spg2

Decomposition

Np5UN6 Ce5UN6

Computed at

2025-01-02 19:24:04

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: agm034223093).

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 agm034223093
data_agm034223093
_cell_length_a     7.84262
_cell_length_b     7.84262
_cell_length_c     7.01833
_cell_angle_alpha  76.55231
_cell_angle_beta   103.44769
_cell_angle_gamma  154.25525
_cell_volume       182.08979
_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 0.50000 0.50000 0.00000 1.00000
  Ce2 Ce 0.16802 0.83198 0.33311 1.00000
  Ce3 Ce 0.83198 0.16802 0.66689 1.00000
  Np1 Np 0.16662 0.83338 0.83472 1.00000
  Np2 Np 0.83338 0.16662 0.16528 1.00000
  U1 U 0.50000 0.50000 0.50000 1.00000
  N1 N 0.65821 0.34179 0.59350 1.00000
  N2 N 0.32737 0.67263 0.92928 1.00000
  N3 N 0.34179 0.65821 0.40650 1.00000
  N4 N 0.99692 0.00308 0.27138 1.00000
  N5 N 0.00308 0.99692 0.72862 1.00000
  N6 N 0.67263 0.32737 0.07072 1.00000
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