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CeDy3Y4N8

Alexandria ALEX

Alex-ID: agm045233183 · Space group: R-3m (#166)

Basic Information

Formula
CeDy3Y4N8
Alex-ID
agm045233183
Elements
4
Sites
16
Space group
R-3m (#166)
Crystal system
trigonal
Volume
239.42
ų
Cell a
6.9697
Å
Cell b
6.9697
Å
Cell c
6.9697
Å
α angle
60.00
°
β angle
60.00
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CeDy3Y4N8
Ce
1.00 · 6.3%
Dy
3.00 · 18.8%
Y
4.00 · 25.0%
N
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0012
eV/atom
Formation energy
-1.8649
eV/atom
Corrected total energy
-139.0552
eV
Raw total energy
-139.0552
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.4883
Total magnetisation
0.1163
μB

Additional Information

Prototype ID

AB3C4D8_20_spg12

Decomposition

CeY5N6 CeDy5N6 Dy4YN5

Computed at

2024-11-08 02:00:45.852864

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: agm045233183).

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 agm045233183
data_agm045233183
_cell_length_a     6.96972
_cell_length_b     6.96972
_cell_length_c     6.96972
_cell_angle_alpha  60.00214
_cell_angle_beta   60.00214
_cell_angle_gamma  60.00214
_cell_volume       239.41589
_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
  Dy1 Dy 0.50000 0.50000 0.00000 1.00000
  Dy2 Dy 0.50000 0.00000 0.50000 1.00000
  Dy3 Dy 0.00000 0.50000 0.50000 1.00000
  Y1 Y 0.50000 0.50000 0.50000 1.00000
  Y2 Y 0.50000 0.00000 0.00000 1.00000
  Y3 Y 0.00000 0.00000 0.50000 1.00000
  Y4 Y 0.00000 0.50000 0.00000 1.00000
  N1 N 0.75161 0.24906 0.75161 1.00000
  N2 N 0.75161 0.75161 0.24906 1.00000
  N3 N 0.74973 0.74973 0.74973 1.00000
  N4 N 0.24906 0.75161 0.75161 1.00000
  N5 N 0.75094 0.24839 0.24839 1.00000
  N6 N 0.25027 0.25027 0.25027 1.00000
  N7 N 0.24839 0.24839 0.75094 1.00000
  N8 N 0.24839 0.75094 0.24839 1.00000
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