Navigation

HEAS Data Platform · Materials Science Database

K3LaU2N6

Alexandria ALEX

Alex-ID: agm035666641 · Space group: C2/m (#12)

Basic Information

Formula
K3LaU2N6
Alex-ID
agm035666641
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
217.91
ų
Cell a
8.4269
Å
Cell b
8.4269
Å
Cell c
7.6591
Å
α angle
72.15
°
β angle
72.15
°
γ angle
24.96
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K3LaU2N6
K
3.00 · 25.0%
La
1.00 · 8.3%
U
2.00 · 16.7%
N
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0157
eV/atom
Formation energy
-1.1618
eV/atom
Corrected total energy
-92.4667
eV
Raw total energy
-92.4667
eV

Electronic Structure

Indirect band gap
0.9132
eV
Direct band gap
0.9435
eV
DOS at Fermi level
-0.0264
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6_376_spg12

Decomposition

K3LaU2N6

Computed at

2024-09-05 02:39:19.356667

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: agm035666641).

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 agm035666641
data_agm035666641
_cell_length_a     8.42691
_cell_length_b     8.42691
_cell_length_c     7.65908
_cell_angle_alpha  72.15383
_cell_angle_beta   72.15383
_cell_angle_gamma  24.95901
_cell_volume       217.90816
_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
  K2 K 0.16689 0.16689 0.17012 1.00000
  K3 K 0.83311 0.83311 0.82988 1.00000
  La1 La 0.50000 0.50000 0.00000 1.00000
  U1 U 0.16968 0.16968 0.66622 1.00000
  U2 U 0.83032 0.83032 0.33378 1.00000
  N1 N 0.66106 0.66106 0.84502 1.00000
  N2 N 0.30682 0.30682 0.54006 1.00000
  N3 N 0.33894 0.33894 0.15498 1.00000
  N4 N 0.96100 0.96100 0.24399 1.00000
  N5 N 0.03900 0.03900 0.75601 1.00000
  N6 N 0.69318 0.69318 0.45994 1.00000
Get direct link