Navigation

HEAS Data Platform · Materials Science Database

CeY2N3

Alexandria ALEX

Alex-ID: agm017231075 · Space group: C2/c (#15)

Basic Information

Formula
CeY2N3
Alex-ID
agm017231075
Elements
3
Sites
12
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
182.83
ų
Cell a
6.0712
Å
Cell b
6.0712
Å
Cell c
6.0756
Å
α angle
80.40
°
β angle
99.60
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CeY2N3
Ce
2.00 · 16.7%
Y
4.00 · 33.3%
N
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0069
eV/atom
Formation energy
-1.8146
eV/atom
Corrected total energy
-107.2094
eV
Raw total energy
-107.2094
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0025
eV
DOS at Fermi level
5.3817
Total magnetisation
0.0128
μB

Additional Information

Prototype ID

AB2C3_5_spg15

Decomposition

CeY5N6 CeN

Computed at

2025-03-29 17:18:57

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: agm017231075).

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 agm017231075
data_agm017231075
_cell_length_a     6.07119
_cell_length_b     6.07119
_cell_length_c     6.07561
_cell_angle_alpha  80.40049
_cell_angle_beta   99.59951
_cell_angle_gamma  59.99616
_cell_volume       182.82728
_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 0.58410 0.58410 0.75000 1.00000
  Ce2 Ce 0.41590 0.41590 0.25000 1.00000
  Y1 Y 0.91698 0.91698 0.75000 1.00000
  Y2 Y 0.24936 0.24936 0.75000 1.00000
  Y3 Y 0.08302 0.08302 0.25000 1.00000
  Y4 Y 0.75064 0.75064 0.25000 1.00000
  N1 N 0.66535 0.16992 0.00153 1.00000
  N2 N 0.83008 0.33465 0.50153 1.00000
  N3 N 0.00000 0.50000 0.00000 1.00000
  N4 N 0.33465 0.83008 0.99847 1.00000
  N5 N 0.50000 0.00000 0.50000 1.00000
  N6 N 0.16992 0.66535 0.49847 1.00000
Get direct link