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Ce2NdN3

Alexandria ALEX

Alex-ID: agm017446433 · Space group: C2/c (#15)

Basic Information

Formula
Ce2NdN3
Alex-ID
agm017446433
Elements
3
Sites
12
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
196.78
ų
Cell a
6.2249
Å
Cell b
6.2249
Å
Cell c
6.2179
Å
α angle
80.49
°
β angle
80.49
°
γ angle
120.07
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce2NdN3
Ce
4.00 · 33.3%
Nd
2.00 · 16.7%
N
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0040
eV/atom
Formation energy
-1.6524
eV/atom
Corrected total energy
-100.8244
eV
Raw total energy
-100.8244
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0005
eV
DOS at Fermi level
10.5198
Total magnetisation
0.0668
μB

Additional Information

Prototype ID

AB2C3_5_spg15

Decomposition

CeNdN2 CeN

Computed at

2024-10-27 07:26:33.936461

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: agm017446433).

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 agm017446433
data_agm017446433
_cell_length_a     6.22494
_cell_length_b     6.22494
_cell_length_c     6.21788
_cell_angle_alpha  80.48973
_cell_angle_beta   80.48973
_cell_angle_gamma  120.06887
_cell_volume       196.77815
_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 0.08387 0.91613 0.25000 1.00000
  Ce2 Ce 0.74995 0.25005 0.25000 1.00000
  Ce3 Ce 0.91613 0.08387 0.75000 1.00000
  Ce4 Ce 0.25005 0.74995 0.75000 1.00000
  Nd1 Nd 0.41694 0.58306 0.25000 1.00000
  Nd2 Nd 0.58306 0.41694 0.75000 1.00000
  N1 N 0.85406 0.67649 0.00054 1.00000
  N2 N 0.67649 0.85406 0.50054 1.00000
  N3 N 0.50000 0.00000 0.00000 1.00000
  N4 N 0.14594 0.32351 0.99946 1.00000
  N5 N 0.00000 0.50000 0.50000 1.00000
  N6 N 0.32351 0.14594 0.49946 1.00000
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