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CeNbN2O

Alexandria ALEX

Alex-ID: agm040758766 · Space group: C2/m (#12)

Basic Information

Formula
CeNbN2O
Alex-ID
agm040758766
Elements
4
Sites
10
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
130.56
ų
Cell a
5.6205
Å
Cell b
5.6205
Å
Cell c
5.7425
Å
α angle
60.64
°
β angle
119.36
°
γ angle
89.87
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CeNbN2O
Ce
2.00 · 20.0%
Nb
2.00 · 20.0%
N
4.00 · 40.0%
O
2.00 · 20.0%

Energy & Stability

Energy above hull
0.1495
eV/atom
Formation energy
-2.0079
eV/atom
Corrected total energy
-93.8122
eV
Raw total energy
-92.4076
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0045
eV
DOS at Fermi level
9.9765
Total magnetisation
1.2790
μB

Additional Information

Prototype ID

ABCD2_4_spg108

Decomposition

Ce(NbN2)2 Ce11O20 Nb5N6 CeNbN3

Computed at

2025-02-02 11:58:32

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: agm040758766).

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 agm040758766
data_agm040758766
_cell_length_a     5.62046
_cell_length_b     5.62046
_cell_length_c     5.74246
_cell_angle_alpha  60.63526
_cell_angle_beta   119.36474
_cell_angle_gamma  89.86867
_cell_volume       130.55532
_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 0.73345 0.26618 0.99222 1.00000
  Ce2 Ce 0.26618 0.73345 0.00778 1.00000
  Nb1 Nb 0.99992 0.49993 0.49995 1.00000
  Nb2 Nb 0.49993 0.99992 0.50005 1.00000
  N1 N 0.70953 0.70953 0.00000 1.00000
  N2 N 0.70825 0.29144 0.56161 1.00000
  N3 N 0.29032 0.29032 0.00000 1.00000
  N4 N 0.29144 0.70825 0.43839 1.00000
  O1 O 0.17476 0.17476 0.50000 1.00000
  O2 O 0.82489 0.82489 0.50000 1.00000
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