Navigation

HEAS Data Platform · Materials Science Database

Ce4DyN5

Alexandria ALEX

Alex-ID: agm061833342 · Space group: R-3m (#166)

Basic Information

Formula
Ce4DyN5
Alex-ID
agm061833342
Elements
3
Sites
10
Space group
R-3m (#166)
Crystal system
trigonal
Volume
158.13
ų
Cell a
14.6302
Å
Cell b
14.6302
Å
Cell c
14.6302
Å
α angle
13.94
°
β angle
13.94
°
γ angle
13.94
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce4DyN5
Ce
4.00 · 40.0%
Dy
1.00 · 10.0%
N
5.00 · 50.0%

Energy & Stability

Energy above hull
0.0086
eV/atom
Formation energy
-1.7199
eV/atom
Corrected total energy
-85.3006
eV
Raw total energy
-85.3006
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0030
eV
DOS at Fermi level
10.8718
Total magnetisation
0.3863
μB

Additional Information

Prototype ID

AB4C5_27_spg166

Decomposition

CeDy5N6 CeN

Computed at

2025-01-22 23:01:54

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: agm061833342).

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 agm061833342
data_agm061833342
_cell_length_a     14.63019
_cell_length_b     14.63019
_cell_length_c     14.63019
_cell_angle_alpha  13.93856
_cell_angle_beta   13.93856
_cell_angle_gamma  13.93856
_cell_volume       158.13306
_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 0.60068 0.60068 0.60068 1.00000
  Ce2 Ce 0.20005 0.20005 0.20005 1.00000
  Ce3 Ce 0.79995 0.79995 0.79995 1.00000
  Ce4 Ce 0.39932 0.39932 0.39932 1.00000
  Dy1 Dy 0.00000 0.00000 0.00000 1.00000
  N1 N 0.69927 0.69927 0.69927 1.00000
  N2 N 0.50000 0.50000 0.50000 1.00000
  N3 N 0.09895 0.09895 0.09895 1.00000
  N4 N 0.30073 0.30073 0.30073 1.00000
  N5 N 0.90105 0.90105 0.90105 1.00000
Get direct link