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KU2(NbN2)3

Alexandria ALEX

Alex-ID: agm034268975 · Space group: C2/m (#12)

Basic Information

Formula
KU2(NbN2)3
Alex-ID
agm034268975
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
152.04
ų
Cell a
7.3902
Å
Cell b
7.3902
Å
Cell c
6.7245
Å
α angle
75.49
°
β angle
75.49
°
γ angle
25.36
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KU2(NbN2)3
K
1.00 · 8.3%
U
2.00 · 16.7%
Nb
3.00 · 25.0%
N
6.00 · 50.0%

Energy & Stability

Energy above hull
0.1994
eV/atom
Formation energy
-1.1387
eV/atom
Corrected total energy
-115.2673
eV
Raw total energy
-115.2673
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0029
eV
DOS at Fermi level
7.5821
Total magnetisation
1.8805
μB

Additional Information

Prototype ID

AB2C3D6_28_spg12

Decomposition

U4N7 UNbN2 K NbN

Computed at

2024-10-15 01:10:57.194346

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: agm034268975).

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 agm034268975
data_agm034268975
_cell_length_a     7.39018
_cell_length_b     7.39018
_cell_length_c     6.72446
_cell_angle_alpha  75.48616
_cell_angle_beta   75.48616
_cell_angle_gamma  25.36435
_cell_volume       152.04260
_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
  K1 K 0.50000 0.50000 0.50000 1.00000
  U1 U 0.16419 0.16419 0.17199 1.00000
  U2 U 0.83581 0.83581 0.82801 1.00000
  Nb1 Nb 0.50000 0.50000 0.00000 1.00000
  Nb2 Nb 0.16524 0.16524 0.68155 1.00000
  Nb3 Nb 0.83476 0.83476 0.31845 1.00000
  N1 N 0.67796 0.67796 0.42652 1.00000
  N2 N 0.33839 0.33839 0.08872 1.00000
  N3 N 0.32204 0.32204 0.57348 1.00000
  N4 N 0.99855 0.99855 0.78738 1.00000
  N5 N 0.00145 0.00145 0.21262 1.00000
  N6 N 0.66161 0.66161 0.91128 1.00000
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