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K3PuU2N6

Alexandria ALEX

Alex-ID: agm033748958 · Space group: C2/m (#12)

Basic Information

Formula
K3PuU2N6
Alex-ID
agm033748958
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
208.35
ų
Cell a
8.3749
Å
Cell b
8.3749
Å
Cell c
7.5752
Å
α angle
71.69
°
β angle
71.69
°
γ angle
24.46
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K3PuU2N6
K
3.00 · 25.0%
Pu
1.00 · 8.3%
U
2.00 · 16.7%
N
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0042
eV/atom
Formation energy
-1.1324
eV/atom
Corrected total energy
-101.5184
eV
Raw total energy
-101.5184
eV

Electronic Structure

Indirect band gap
0.0061
eV
Direct band gap
0.0313
eV
DOS at Fermi level
12.4814
Total magnetisation
5.0292
μB

Additional Information

Prototype ID

AB2C3D6_598_spg1

Decomposition

K3PuU2N6

Computed at

2024-09-05 02:51:25.204474

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: agm033748958).

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 agm033748958
data_agm033748958
_cell_length_a     8.37495
_cell_length_b     8.37495
_cell_length_c     7.57523
_cell_angle_alpha  71.68503
_cell_angle_beta   71.68503
_cell_angle_gamma  24.46460
_cell_volume       208.35299
_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 0.00000 1.00000
  K2 K 0.83522 0.83522 0.33303 1.00000
  K3 K 0.16478 0.16478 0.66697 1.00000
  Pu1 Pu 0.50000 0.50000 0.50000 1.00000
  U1 U 0.83291 0.83291 0.82989 1.00000
  U2 U 0.16709 0.16709 0.17011 1.00000
  N1 N 0.34534 0.34534 0.64442 1.00000
  N2 N 0.68829 0.68829 0.96890 1.00000
  N3 N 0.65466 0.65466 0.35558 1.00000
  N4 N 0.02770 0.02770 0.28813 1.00000
  N5 N 0.97230 0.97230 0.71187 1.00000
  N6 N 0.31171 0.31171 0.03110 1.00000
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