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CeNd5N6

Alexandria ALEX

Alex-ID: agm040765291 · Space group: C2/m (#12)

Basic Information

Formula
CeNd5N6
Alex-ID
agm040765291
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
203.58
ų
Cell a
8.1121
Å
Cell b
8.1121
Å
Cell c
7.2761
Å
α angle
77.04
°
β angle
77.04
°
γ angle
25.91
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CeNd5N6
Ce
1.00 · 8.3%
Nd
5.00 · 41.7%
N
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0057
eV/atom
Formation energy
-1.5875
eV/atom
Corrected total energy
-96.5601
eV
Raw total energy
-96.5601
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.2005
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

AB5C6_53_spg71

Decomposition

CeNd5N6

Computed at

2024-10-27 08:08:55.371674

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: agm040765291).

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 agm040765291
data_agm040765291
_cell_length_a     8.11209
_cell_length_b     8.11209
_cell_length_c     7.27609
_cell_angle_alpha  77.04105
_cell_angle_beta   77.04105
_cell_angle_gamma  25.90696
_cell_volume       203.58376
_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
  Nd1 Nd 0.50000 0.50000 0.50000 1.00000
  Nd2 Nd 0.16644 0.16644 0.16768 1.00000
  Nd3 Nd 0.83356 0.83356 0.83232 1.00000
  Nd4 Nd 0.16668 0.16668 0.66549 1.00000
  Nd5 Nd 0.83332 0.83332 0.33451 1.00000
  N1 N 0.65931 0.65931 0.92106 1.00000
  N2 N 0.33392 0.33392 0.58418 1.00000
  N3 N 0.34069 0.34069 0.07894 1.00000
  N4 N 0.00082 0.00082 0.23704 1.00000
  N5 N 0.99918 0.99918 0.76296 1.00000
  N6 N 0.66608 0.66608 0.41582 1.00000
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