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K3U(MoN3)2

Alexandria ALEX

Alex-ID: agm047646340 · Space group: C2/m (#12)

Basic Information

Formula
K3U(MoN3)2
Alex-ID
agm047646340
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
176.33
ų
Cell a
5.8011
Å
Cell b
5.8011
Å
Cell c
6.6820
Å
α angle
82.28
°
β angle
82.28
°
γ angle
124.96
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K3U(MoN3)2
K
3.00 · 25.0%
U
1.00 · 8.3%
Mo
2.00 · 16.7%
N
6.00 · 50.0%

Energy & Stability

Energy above hull
0.1605
eV/atom
Formation energy
-0.6683
eV/atom
Corrected total energy
-91.9912
eV
Raw total energy
-91.9912
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0030
eV
DOS at Fermi level
6.9871
Total magnetisation
0.8154
μB

Additional Information

Prototype ID

AB2C3D6_175_spg12

Decomposition

K10(Mo2N5)3 K15Mo7N19 U4N7 Mo

Computed at

2024-10-15 01:00:04.023304

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: agm047646340).

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 agm047646340
data_agm047646340
_cell_length_a     5.80115
_cell_length_b     5.80115
_cell_length_c     6.68199
_cell_angle_alpha  82.27502
_cell_angle_beta   82.27502
_cell_angle_gamma  124.95810
_cell_volume       176.32775
_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 0.83145 0.16855 0.50000 1.00000
  K2 K 0.16855 0.83145 0.50000 1.00000
  K3 K 0.50000 0.50000 0.50000 1.00000
  U1 U 0.00000 0.00000 0.00000 1.00000
  Mo1 Mo 0.68966 0.31034 0.00000 1.00000
  Mo2 Mo 0.31034 0.68966 0.00000 1.00000
  N1 N 0.60467 0.95675 0.17625 1.00000
  N2 N 0.73706 0.73706 0.83608 1.00000
  N3 N 0.39533 0.04325 0.82375 1.00000
  N4 N 0.95675 0.60467 0.17625 1.00000
  N5 N 0.26294 0.26294 0.16392 1.00000
  N6 N 0.04325 0.39533 0.82375 1.00000
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