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Y2UN3

Alexandria ALEX

Alex-ID: agm005644182 · Space group: P-3m1 (#164)

Basic Information

Formula
Y2UN3
Alex-ID
agm005644182
Elements
3
Sites
12
Space group
P-3m1 (#164)
Crystal system
trigonal
Volume
177.17
ų
Cell a
3.4595
Å
Cell b
9.2237
Å
Cell c
5.9898
Å
α angle
108.96
°
β angle
90.00
°
γ angle
100.82
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y2UN3
Y
4.00 · 33.3%
U
2.00 · 16.7%
N
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0423
eV/atom
Formation energy
-1.7423
eV/atom
Corrected total energy
-117.0513
eV
Raw total energy
-117.0513
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0098
eV
DOS at Fermi level
9.7363
Total magnetisation
3.5044
μB

Additional Information

Prototype ID

AB2C3_663_spg1

Decomposition

Y5UN6 UN

Computed at

2023-08-29 18:14:44.976129

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: agm005644182).

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 agm005644182
data_agm005644182
_cell_length_a     3.45945
_cell_length_b     9.22373
_cell_length_c     5.98977
_cell_angle_alpha  108.95536
_cell_angle_beta   89.99827
_cell_angle_gamma  100.81703
_cell_volume       177.16920
_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 0.16919 0.33830 0.33574 1.00000
  Y2 Y 0.83081 0.66170 0.66426 1.00000
  Y3 Y 0.33082 0.66172 0.16426 1.00000
  Y4 Y 0.66918 0.33828 0.83574 1.00000
  U1 U 0.50000 0.00000 0.00000 1.00000
  U2 U 0.00000 0.00000 0.50000 1.00000
  N1 N 0.92175 0.84336 0.08851 1.00000
  N2 N 0.07825 0.15664 0.91149 1.00000
  N3 N 0.75001 0.50002 0.25000 1.00000
  N4 N 0.24999 0.49998 0.75000 1.00000
  N5 N 0.42176 0.84337 0.58854 1.00000
  N6 N 0.57824 0.15663 0.41146 1.00000
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