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Dy2N2O

Alexandria ALEX

Alex-ID: agm002163166 · Space group: P2_1/m (#11)

Basic Information

Formula
Dy2N2O
Alex-ID
agm002163166
Elements
3
Sites
10
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
146.10
ų
Cell a
4.6779
Å
Cell b
4.0747
Å
Cell c
8.5485
Å
α angle
63.72
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Dy2N2O
N
4.00 · 40.0%
O
2.00 · 20.0%
Dy
4.00 · 40.0%

Energy & Stability

Energy above hull
0.2037
eV/atom
Formation energy
-2.1463
eV/atom
Corrected total energy
-81.6041
eV
Raw total energy
-80.1995
eV

Electronic Structure

Indirect band gap
0.7218
eV
Direct band gap
0.8109
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2_351_spg11

Decomposition

DyN6 Dy2O3 DyN

Computed at

2018-06-07 03:24:02

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: agm002163166).

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 agm002163166
data_agm002163166
_cell_length_a     4.67793
_cell_length_b     4.07470
_cell_length_c     8.54846
_cell_angle_alpha  63.71958
_cell_angle_beta   89.99999
_cell_angle_gamma  89.99999
_cell_volume       146.10146
_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
  N1 N 0.25040 0.26218 0.79474 1.00000
  N2 N 0.25040 0.32814 0.95239 1.00000
  N3 N 0.75040 0.67389 0.04920 1.00000
  N4 N 0.75040 0.73986 0.20685 1.00000
  O1 O 0.75039 0.85294 0.63522 1.00000
  O2 O 0.25039 0.14911 0.36637 1.00000
  Dy1 Dy 0.75040 0.31552 0.90001 1.00000
  Dy2 Dy 0.75040 0.09807 0.34196 1.00000
  Dy3 Dy 0.25040 0.90396 0.65963 1.00000
  Dy4 Dy 0.25040 0.68650 0.10158 1.00000
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