Navigation

HEAS Data Platform · Materials Science Database

CeY4N5

Alexandria ALEX

Alex-ID: agm064106918 · Space group: Immm (#71)

Basic Information

Formula
CeY4N5
Alex-ID
agm064106918
Elements
3
Sites
10
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
150.85
ų
Cell a
9.2480
Å
Cell b
9.2480
Å
Cell c
9.2480
Å
α angle
158.19
°
β angle
149.07
°
γ angle
38.17
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CeY4N5
Ce
1.00 · 10.0%
Y
4.00 · 40.0%
N
5.00 · 50.0%

Energy & Stability

Energy above hull
0.0042
eV/atom
Formation energy
-1.8444
eV/atom
Corrected total energy
-89.9930
eV
Raw total energy
-89.9930
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0188
eV
DOS at Fermi level
2.5784
Total magnetisation
0.1918
μB

Additional Information

Prototype ID

AB4C5_34_spg71

Decomposition

CeY5N6 CeN

Computed at

2024-09-30 16:45:10.303088

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: agm064106918).

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 agm064106918
data_agm064106918
_cell_length_a     9.24805
_cell_length_b     9.24805
_cell_length_c     9.24805
_cell_angle_alpha  158.19050
_cell_angle_beta   149.06525
_cell_angle_gamma  38.17028
_cell_volume       150.84521
_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
  Y1 Y 0.60231 0.60231 0.00000 1.00000
  Y2 Y 0.20201 0.20201 0.00000 1.00000
  Y3 Y 0.79799 0.79799 0.00000 1.00000
  Y4 Y 0.39769 0.39769 0.00000 1.00000
  N1 N 0.90155 0.40155 0.50000 1.00000
  N2 N 0.70058 0.20058 0.50000 1.00000
  N3 N 0.29942 0.79942 0.50000 1.00000
  N4 N 0.50000 0.00000 0.50000 1.00000
  N5 N 0.09845 0.59845 0.50000 1.00000
Get direct link