Navigation

HEAS Data Platform · Materials Science Database

ZrU5N6

Alexandria ALEX

Alex-ID: agm006129488 · Space group: C2/m (#12)

Basic Information

Formula
ZrU5N6
Alex-ID
agm006129488
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
168.47
ų
Cell a
5.9135
Å
Cell b
5.9102
Å
Cell c
5.9052
Å
α angle
59.97
°
β angle
80.40
°
γ angle
70.53
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ZrU5N6
U
5.00 · 41.7%
Zr
1.00 · 8.3%
N
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0101
eV/atom
Formation energy
-1.5783
eV/atom
Corrected total energy
-131.6440
eV
Raw total energy
-131.6440
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0005
eV
DOS at Fermi level
22.6202
Total magnetisation
6.2304
μB

Additional Information

Prototype ID

AB5C6_8_spg12

Decomposition

ZrU3N4 UN

Computed at

2023-09-02 22:44:39.416164

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: agm006129488).

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 agm006129488
data_agm006129488
_cell_length_a     5.91351
_cell_length_b     5.91025
_cell_length_c     5.90521
_cell_angle_alpha  59.97177
_cell_angle_beta   80.39763
_cell_angle_gamma  70.52871
_cell_volume       168.46784
_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
  U1 U 0.50000 0.16607 0.66786 1.00000
  U2 U 1.00000 0.33379 0.33242 1.00000
  U3 U 0.50000 0.50000 0.00000 1.00000
  U4 U 0.00000 0.66621 0.66758 1.00000
  U5 U 0.50000 0.83393 0.33214 1.00000
  Zr1 Zr 0.00000 0.00000 0.00000 1.00000
  N1 N 0.75760 0.08027 0.32695 1.00000
  N2 N 0.24240 0.59278 0.32695 1.00000
  N3 N 0.24385 0.24442 1.00000 1.00000
  N4 N 0.75615 0.75558 0.00000 1.00000
  N5 N 0.75760 0.40722 0.67305 1.00000
  N6 N 0.24240 0.91973 0.67305 1.00000
Get direct link