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Ce3Dy2N4

Alexandria ALEX

Alex-ID: agm005690767 · Space group: C2/m (#12)

Basic Information

Formula
Ce3Dy2N4
Alex-ID
agm005690767
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
158.91
ų
Cell a
3.5352
Å
Cell b
6.1999
Å
Cell c
7.9009
Å
α angle
76.18
°
β angle
77.07
°
γ angle
73.44
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce3Dy2N4
Ce
3.00 · 33.3%
Dy
2.00 · 22.2%
N
4.00 · 44.4%

Energy & Stability

Energy above hull
0.0660
eV/atom
Formation energy
-1.5276
eV/atom
Corrected total energy
-72.5675
eV
Raw total energy
-72.5675
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0014
eV
DOS at Fermi level
9.8698
Total magnetisation
1.1005
μB

Additional Information

Prototype ID

A2B3C4_761_spg12

Decomposition

CeDy5N6 Ce CeN

Computed at

2023-06-27 19:00:18.024607

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: agm005690767).

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 agm005690767
data_agm005690767
_cell_length_a     3.53516
_cell_length_b     6.19988
_cell_length_c     7.90085
_cell_angle_alpha  76.18409
_cell_angle_beta   77.07238
_cell_angle_gamma  73.43523
_cell_volume       158.90905
_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 0.00000 0.00000 0.00000 1.00000
  Ce2 Ce 0.20362 0.39942 0.19334 1.00000
  Ce3 Ce 0.79638 0.60058 0.80666 1.00000
  Dy1 Dy 0.60844 0.17209 0.61103 1.00000
  Dy2 Dy 0.39156 0.82791 0.38897 1.00000
  N1 N 0.79826 0.09374 0.30974 1.00000
  N2 N 0.20174 0.90626 0.69026 1.00000
  N3 N 0.40050 0.30127 0.89773 1.00000
  N4 N 0.59950 0.69873 0.10227 1.00000
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