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HEAS Data Platform · Materials Science Database

YU2N4

Alexandria ALEX

Alex-ID: agm003453022 · Space group: Cmcm (#63)

Basic Information

Formula
YU2N4
Alex-ID
agm003453022
Elements
3
Sites
14
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
203.14
ų
Cell a
3.3913
Å
Cell b
5.9174
Å
Cell c
10.5660
Å
α angle
90.00
°
β angle
90.00
°
γ angle
106.65
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
YU2N4
Y
2.00 · 14.3%
U
4.00 · 28.6%
N
8.00 · 57.1%

Energy & Stability

Energy above hull
0.1057
eV/atom
Formation energy
-1.6064
eV/atom
Corrected total energy
-144.1883
eV
Raw total energy
-144.1883
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0029
eV
DOS at Fermi level
12.4060
Total magnetisation
5.2415
μB

Additional Information

Prototype ID

AB2C4_20_spg63

Decomposition

Y5UN6 UN U4N7

Computed at

2022-02-28 22:33:43.036028

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: agm003453022).

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 agm003453022
data_agm003453022
_cell_length_a     3.39128
_cell_length_b     5.91745
_cell_length_c     10.56604
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  106.65149
_cell_volume       203.14485
_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 0.60852 0.21704 0.75000 1.00000
  Y2 Y 0.39148 0.78296 0.25000 1.00000
  U1 U 0.13053 0.26105 0.42872 1.00000
  U2 U 0.86947 0.73895 0.92872 1.00000
  U3 U 0.13053 0.26105 0.07128 1.00000
  U4 U 0.86947 0.73895 0.57128 1.00000
  N1 N 0.77119 0.54239 0.10735 1.00000
  N2 N 0.77119 0.54239 0.39265 1.00000
  N3 N 0.22881 0.45761 0.89265 1.00000
  N4 N 0.22881 0.45761 0.60735 1.00000
  N5 N 0.96450 0.92899 0.75000 1.00000
  N6 N 0.03550 0.07101 0.25000 1.00000
  N7 N 0.50000 0.00000 0.00000 1.00000
  N8 N 0.50000 0.00000 0.50000 1.00000
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