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ZrU2N3

Alexandria ALEX

Alex-ID: agm034645046 · Space group: C2/m (#12)

Basic Information

Formula
ZrU2N3
Alex-ID
agm034645046
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
164.41
ų
Cell a
7.5806
Å
Cell b
7.5806
Å
Cell c
6.8190
Å
α angle
76.58
°
β angle
103.42
°
γ angle
154.41
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ZrU2N3
Zr
2.00 · 16.7%
U
4.00 · 33.3%
N
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0130
eV/atom
Formation energy
-1.6528
eV/atom
Corrected total energy
-129.7974
eV
Raw total energy
-129.7974
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0051
eV
DOS at Fermi level
16.6942
Total magnetisation
5.7580
μB

Additional Information

Prototype ID

AB2C3_367_spg8

Decomposition

ZrU3N4 ZrUN2

Computed at

2024-12-11 03:41:08

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: agm034645046).

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 agm034645046
data_agm034645046
_cell_length_a     7.58065
_cell_length_b     7.58065
_cell_length_c     6.81900
_cell_angle_alpha  76.58115
_cell_angle_beta   103.41885
_cell_angle_gamma  154.40701
_cell_volume       164.41138
_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
  Zr1 Zr 0.83175 0.16825 0.16307 1.00000
  Zr2 Zr 0.16825 0.83175 0.83693 1.00000
  U1 U 0.50000 0.50000 0.50000 1.00000
  U2 U 0.50000 0.50000 0.00000 1.00000
  U3 U 0.83249 0.16751 0.66640 1.00000
  U4 U 0.16751 0.83249 0.33360 1.00000
  N1 N 0.33258 0.66742 0.40218 1.00000
  N2 N 0.66893 0.33107 0.07994 1.00000
  N3 N 0.66742 0.33258 0.59782 1.00000
  N4 N 0.00639 0.99361 0.75303 1.00000
  N5 N 0.99361 0.00639 0.24697 1.00000
  N6 N 0.33107 0.66893 0.92006 1.00000
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