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ZrU2(NbN2)3

Alexandria ALEX

Alex-ID: agm047283764 · Space group: C2/m (#12)

Basic Information

Formula
ZrU2(NbN2)3
Alex-ID
agm047283764
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
146.72
ų
Cell a
5.7111
Å
Cell b
5.7111
Å
Cell c
5.5477
Å
α angle
80.13
°
β angle
80.13
°
γ angle
120.27
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ZrU2(NbN2)3
Zr
1.00 · 8.3%
U
2.00 · 16.7%
Nb
3.00 · 25.0%
N
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0638
eV/atom
Formation energy
-1.4560
eV/atom
Corrected total energy
-126.5205
eV
Raw total energy
-126.5205
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
10.3243
Total magnetisation
1.6958
μB

Additional Information

Prototype ID

AB2C3D6_1_spg12

Decomposition

UNbN2 ZrN NbN

Computed at

2024-08-14 23:28:45.921889

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: agm047283764).

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 agm047283764
data_agm047283764
_cell_length_a     5.71112
_cell_length_b     5.71112
_cell_length_c     5.54766
_cell_angle_alpha  80.12742
_cell_angle_beta   80.12742
_cell_angle_gamma  120.26808
_cell_volume       146.72465
_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 0.00000 0.00000 0.00000 1.00000
  U1 U 0.66654 0.33346 0.00000 1.00000
  U2 U 0.33346 0.66654 0.00000 1.00000
  Nb1 Nb 0.83683 0.16317 0.50000 1.00000
  Nb2 Nb 0.16317 0.83683 0.50000 1.00000
  Nb3 Nb 0.50000 0.50000 0.50000 1.00000
  N1 N 0.58280 0.91331 0.26015 1.00000
  N2 N 0.75486 0.75486 0.74111 1.00000
  N3 N 0.41720 0.08669 0.73985 1.00000
  N4 N 0.91331 0.58280 0.26015 1.00000
  N5 N 0.24514 0.24514 0.25889 1.00000
  N6 N 0.08669 0.41720 0.73985 1.00000
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