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Dy2UN3

Alexandria ALEX

Alex-ID: agm005659770 · Space group: P-3m1 (#164)

Basic Information

Formula
Dy2UN3
Alex-ID
agm005659770
Elements
3
Sites
12
Space group
P-3m1 (#164)
Crystal system
trigonal
Volume
176.35
ų
Cell a
3.4544
Å
Cell b
9.2087
Å
Cell c
5.9805
Å
α angle
108.96
°
β angle
90.00
°
γ angle
100.81
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Dy2UN3
Dy
4.00 · 33.3%
U
2.00 · 16.7%
N
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0406
eV/atom
Formation energy
-1.7525
eV/atom
Corrected total energy
-109.7363
eV
Raw total energy
-109.7363
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0091
eV
DOS at Fermi level
9.9572
Total magnetisation
3.4023
μB

Additional Information

Prototype ID

AB2C3_663_spg1

Decomposition

Dy5UN6 UN

Computed at

2023-08-23 20:13:30.674864

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: agm005659770).

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 agm005659770
data_agm005659770
_cell_length_a     3.45440
_cell_length_b     9.20871
_cell_length_c     5.98050
_cell_angle_alpha  108.95824
_cell_angle_beta   90.00000
_cell_angle_gamma  100.81051
_cell_volume       176.34954
_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 0.16919 0.33838 0.33577 1.00000
  Dy2 Dy 0.83081 0.66162 0.66423 1.00000
  Dy3 Dy 0.33082 0.66165 0.16421 1.00000
  Dy4 Dy 0.66918 0.33835 0.83579 1.00000
  U1 U 0.50000 0.00000 0.00000 1.00000
  U2 U 0.00000 0.00000 0.50000 1.00000
  N1 N 0.92143 0.84286 0.08829 1.00000
  N2 N 0.07857 0.15714 0.91171 1.00000
  N3 N 0.75001 0.50002 0.24994 1.00000
  N4 N 0.24999 0.49998 0.75006 1.00000
  N5 N 0.42143 0.84287 0.58831 1.00000
  N6 N 0.57857 0.15713 0.41169 1.00000
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