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K2U3N6

Alexandria ALEX

Alex-ID: agm005606684 · Space group: C2/m (#12)

Basic Information

Formula
K2U3N6
Alex-ID
agm005606684
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
209.57
ų
Cell a
6.0937
Å
Cell b
6.0956
Å
Cell c
6.8202
Å
α angle
81.48
°
β angle
72.77
°
γ angle
60.01
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K2U3N6
K
2.00 · 18.2%
U
3.00 · 27.3%
N
6.00 · 54.5%

Energy & Stability

Energy above hull
0.0411
eV/atom
Formation energy
-1.2756
eV/atom
Corrected total energy
-97.8155
eV
Raw total energy
-97.8155
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0017
eV
DOS at Fermi level
9.0612
Total magnetisation
2.0592
μB

Additional Information

Prototype ID

A2B3C6_239_spg12

Decomposition

UN2 K

Computed at

2023-06-12 18:19:26.103971

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: agm005606684).

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 agm005606684
data_agm005606684
_cell_length_a     6.09371
_cell_length_b     6.09562
_cell_length_c     6.82020
_cell_angle_alpha  81.48444
_cell_angle_beta   72.76757
_cell_angle_gamma  60.01035
_cell_volume       209.56858
_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 0.16689 0.66621 0.50000 1.00000
  K2 K 0.83311 0.33379 0.50000 1.00000
  U1 U 0.00000 0.00000 0.00000 1.00000
  U2 U 0.33347 0.33306 1.00000 1.00000
  U3 U 0.66653 0.66694 0.00000 1.00000
  N1 N 0.38298 0.65947 0.85127 1.00000
  N2 N 0.72264 0.00000 0.85392 1.00000
  N3 N 0.04246 0.34053 0.85127 1.00000
  N4 N 0.27736 1.00000 0.14608 1.00000
  N5 N 0.61702 0.34053 0.14873 1.00000
  N6 N 0.95754 0.65947 0.14873 1.00000
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