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Ce2DyN3

Alexandria ALEX

Alex-ID: agm005659920 · Space group: C2/m (#12)

Basic Information

Formula
Ce2DyN3
Alex-ID
agm005659920
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
187.67
ų
Cell a
6.1232
Å
Cell b
6.1232
Å
Cell c
6.1286
Å
α angle
99.57
°
β angle
99.57
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce2DyN3
Ce
4.00 · 33.3%
Dy
2.00 · 16.7%
N
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0123
eV/atom
Formation energy
-1.7448
eV/atom
Corrected total energy
-101.5953
eV
Raw total energy
-101.5953
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0002
eV
DOS at Fermi level
9.8902
Total magnetisation
0.9035
μB

Additional Information

Prototype ID

AB2C3_5_spg15

Decomposition

CeDy5N6 CeN

Computed at

2023-08-23 19:39:57.958064

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: agm005659920).

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 agm005659920
data_agm005659920
_cell_length_a     6.12321
_cell_length_b     6.12321
_cell_length_c     6.12858
_cell_angle_alpha  99.57189
_cell_angle_beta   99.57187
_cell_angle_gamma  119.99835
_cell_volume       187.67464
_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 0.83335 0.16665 0.50000 1.00000
  Ce2 Ce 0.33333 0.66667 1.00000 1.00000
  Ce3 Ce 0.16638 0.83362 0.50000 1.00000
  Ce4 Ce 0.50031 0.49969 0.50000 1.00000
  Dy1 Dy 0.99990 0.00010 1.00000 1.00000
  Dy2 Dy 0.66677 0.33323 1.00000 1.00000
  N1 N 0.58521 0.91855 0.75350 1.00000
  N2 N 0.08145 0.41479 0.24650 1.00000
  N3 N 0.91651 0.58394 0.75205 1.00000
  N4 N 0.25059 0.24983 0.75204 1.00000
  N5 N 0.41606 0.08350 0.24795 1.00000
  N6 N 0.75016 0.74941 0.24796 1.00000
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