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K3LaNp2N6

Alexandria ALEX

Alex-ID: agm030706662 · Space group: C2/m (#12)

Basic Information

Formula
K3LaNp2N6
Alex-ID
agm030706662
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
214.87
ų
Cell a
8.3853
Å
Cell b
8.3853
Å
Cell c
7.6328
Å
α angle
71.64
°
β angle
71.64
°
γ angle
25.02
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K3LaNp2N6
K
3.00 · 25.0%
La
1.00 · 8.3%
Np
2.00 · 16.7%
N
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0159
eV/atom
Formation energy
-0.9800
eV/atom
Corrected total energy
-93.5897
eV
Raw total energy
-93.5897
eV

Electronic Structure

Indirect band gap
0.1154
eV
Direct band gap
0.1483
eV
DOS at Fermi level
6.0330
Total magnetisation
2.0003
μB

Additional Information

Prototype ID

AB2C3D6_28_spg12

Decomposition

LaNpN3 KNpN2 KN3 K

Computed at

2024-10-29 19:07:41.333094

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: agm030706662).

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 agm030706662
data_agm030706662
_cell_length_a     8.38529
_cell_length_b     8.38529
_cell_length_c     7.63284
_cell_angle_alpha  71.63853
_cell_angle_beta   71.63853
_cell_angle_gamma  25.02341
_cell_volume       214.86993
_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 0.83235 0.83235 0.33014 1.00000
  K3 K 0.16765 0.16765 0.66986 1.00000
  La1 La 0.50000 0.50000 0.50000 1.00000
  Np1 Np 0.82928 0.82928 0.83414 1.00000
  Np2 Np 0.17072 0.17072 0.16586 1.00000
  N1 N 0.33925 0.33925 0.65373 1.00000
  N2 N 0.69496 0.69496 0.95499 1.00000
  N3 N 0.66075 0.66075 0.34627 1.00000
  N4 N 0.04119 0.04119 0.25215 1.00000
  N5 N 0.95881 0.95881 0.74785 1.00000
  N6 N 0.30504 0.30504 0.04501 1.00000
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