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Zr2U3NbN6

Alexandria ALEX

Alex-ID: agm033744238 · Space group: C2/m (#12)

Basic Information

Formula
Zr2U3NbN6
Alex-ID
agm033744238
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
157.11
ų
Cell a
7.4604
Å
Cell b
7.4604
Å
Cell c
6.6757
Å
α angle
76.85
°
β angle
76.85
°
γ angle
25.77
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zr2U3NbN6
Zr
2.00 · 16.7%
U
3.00 · 25.0%
Nb
1.00 · 8.3%
N
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0394
eV/atom
Formation energy
-1.6150
eV/atom
Corrected total energy
-128.1255
eV
Raw total energy
-128.1255
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0011
eV
DOS at Fermi level
13.3882
Total magnetisation
4.4101
μB

Additional Information

Prototype ID

AB2C3D6_28_spg12

Decomposition

ZrUN2 UNbN2

Computed at

2024-10-22 17:29:36.814134

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: agm033744238).

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 agm033744238
data_agm033744238
_cell_length_a     7.46044
_cell_length_b     7.46044
_cell_length_c     6.67573
_cell_angle_alpha  76.85193
_cell_angle_beta   76.85193
_cell_angle_gamma  25.77472
_cell_volume       157.10595
_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 0.83408 0.83408 0.83182 1.00000
  Zr2 Zr 0.16592 0.16592 0.16818 1.00000
  U1 U 0.50000 0.50000 0.00000 1.00000
  U2 U 0.83449 0.83449 0.33519 1.00000
  U3 U 0.16551 0.16551 0.66481 1.00000
  Nb1 Nb 0.50000 0.50000 0.50000 1.00000
  N1 N 0.33702 0.33702 0.58873 1.00000
  N2 N 0.66909 0.66909 0.92271 1.00000
  N3 N 0.66298 0.66298 0.41127 1.00000
  N4 N 0.00220 0.00220 0.26082 1.00000
  N5 N 0.99780 0.99780 0.73918 1.00000
  N6 N 0.33091 0.33091 0.07729 1.00000
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