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DyY3N4

Alexandria ALEX

Alex-ID: agm006012525 · Space group: P2/c (#13)

Alexandria Database API

Basic Information

Formula
DyY3N4
Alex-ID
agm006012525
Elements
3
Sites
16
Space group
P2/c (#13)
Crystal system
monoclinic
Volume
237.87
ų
Cell a
6.0219
Å
Cell b
6.0219
Å
Cell c
6.9568
Å
α angle
90.00
°
β angle
90.00
°
γ angle
109.46
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
DyY3N4
Y
6.00 · 37.5%
N
8.00 · 50.0%
Dy
2.00 · 12.5%

Energy & Stability

Energy above hull
0.0014
eV/atom
Formation energy
-1.8829
eV/atom
Corrected total energy
-141.7322
eV
Raw total energy
-141.7322
eV

Electronic Structure

Indirect band gap
0.1216
eV
Direct band gap
0.1216
eV
DOS at Fermi level
0.6676
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4_13_spg13

Decomposition

DyY4N5 Dy4YN5

Computed at

2023-10-02 04:03:24.119925

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: agm006012525).

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 agm006012525
data_agm006012525
_cell_length_a     6.02193
_cell_length_b     6.02191
_cell_length_c     6.95685
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  109.45931
_cell_volume       237.86885
_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
  Y1 Y 0.75000 0.00000 0.37502 1.00000
  Y2 Y 0.25000 0.00000 0.62498 1.00000
  Y3 Y 0.75000 0.50000 0.62505 1.00000
  Y4 Y 0.75000 0.50000 0.12493 1.00000
  Y5 Y 0.25000 0.50000 0.37495 1.00000
  Y6 Y 0.25000 0.50000 0.87507 1.00000
  N1 N 0.99954 0.24988 0.62520 1.00000
  N2 N 0.50019 0.24928 0.87553 1.00000
  N3 N 0.49954 0.24988 0.37480 1.00000
  N4 N 0.00019 0.24928 0.12447 1.00000
  N5 N 0.99981 0.75072 0.87553 1.00000
  N6 N 0.50046 0.75012 0.62520 1.00000
  N7 N 0.49981 0.75072 0.12447 1.00000
  N8 N 0.00046 0.75012 0.37480 1.00000
  Dy1 Dy 0.75000 0.00000 0.87514 1.00000
  Dy2 Dy 0.25000 0.00000 0.12486 1.00000
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