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Dy3Y2N4

Alexandria ALEX

Alex-ID: agm005688518 · Space group: C2/m (#12)

Basic Information

Formula
Dy3Y2N4
Alex-ID
agm005688518
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
150.90
ų
Cell a
3.4918
Å
Cell b
6.0607
Å
Cell c
7.7966
Å
α angle
75.49
°
β angle
77.06
°
γ angle
73.26
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Dy3Y2N4
Dy
3.00 · 33.3%
Y
2.00 · 22.2%
N
4.00 · 44.4%

Energy & Stability

Energy above hull
0.0024
eV/atom
Formation energy
-1.6811
eV/atom
Corrected total energy
-73.6774
eV
Raw total energy
-73.6774
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.6108
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C4_761_spg12

Decomposition

DyY15 Dy6N5 Y6N5

Computed at

2023-06-27 19:22:22.306784

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: agm005688518).

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 agm005688518
data_agm005688518
_cell_length_a     3.49183
_cell_length_b     6.06073
_cell_length_c     7.79657
_cell_angle_alpha  75.48876
_cell_angle_beta   77.05983
_cell_angle_gamma  73.25758
_cell_volume       150.90076
_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
  Dy1 Dy 0.00000 0.00000 0.00000 1.00000
  Dy2 Dy 0.20410 0.40174 0.19006 1.00000
  Dy3 Dy 0.79590 0.59826 0.80994 1.00000
  Y1 Y 0.60629 0.17665 0.61076 1.00000
  Y2 Y 0.39371 0.82335 0.38924 1.00000
  N1 N 0.80004 0.09691 0.30301 1.00000
  N2 N 0.19996 0.90309 0.69699 1.00000
  N3 N 0.39773 0.30230 0.90224 1.00000
  N4 N 0.60227 0.69770 0.09776 1.00000
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