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CeNp2(NbN2)3

Alexandria ALEX

Alex-ID: agm034758416 · Space group: C2/m (#12)

Basic Information

Formula
CeNp2(NbN2)3
Alex-ID
agm034758416
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
152.06
ų
Cell a
7.3798
Å
Cell b
7.3798
Å
Cell c
6.6218
Å
α angle
77.01
°
β angle
77.01
°
γ angle
25.68
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CeNp2(NbN2)3
Ce
1.00 · 8.3%
Np
2.00 · 16.7%
Nb
3.00 · 25.0%
N
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0374
eV/atom
Formation energy
-1.3757
eV/atom
Corrected total energy
-126.2478
eV
Raw total energy
-126.2478
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0022
eV
DOS at Fermi level
13.7660
Total magnetisation
6.2908
μB

Additional Information

Prototype ID

AB2C3D6_28_spg12

Decomposition

NpNbN2 CeNbN2

Computed at

2024-08-25 00:05:26.872616

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: agm034758416).

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 agm034758416
data_agm034758416
_cell_length_a     7.37980
_cell_length_b     7.37980
_cell_length_c     6.62180
_cell_angle_alpha  77.00673
_cell_angle_beta   77.00673
_cell_angle_gamma  25.67840
_cell_volume       152.05755
_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 0.50000 1.00000
  Np1 Np 0.83409 0.83409 0.83343 1.00000
  Np2 Np 0.16591 0.16591 0.16657 1.00000
  Nb1 Nb 0.50000 0.50000 0.00000 1.00000
  Nb2 Nb 0.83271 0.83271 0.33256 1.00000
  Nb3 Nb 0.16729 0.16729 0.66744 1.00000
  N1 N 0.32607 0.32607 0.57141 1.00000
  N2 N 0.66286 0.66286 0.90718 1.00000
  N3 N 0.67393 0.67393 0.42859 1.00000
  N4 N 0.99488 0.99488 0.23062 1.00000
  N5 N 0.00512 0.00512 0.76938 1.00000
  N6 N 0.33714 0.33714 0.09282 1.00000
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