Navigation

HEAS Data Platform · Materials Science Database

KLaMoN3

Alexandria ALEX

Alex-ID: agm005030697 · Space group: C2/m (#12)

Basic Information

Formula
KLaMoN3
Alex-ID
agm005030697
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
216.38
ų
Cell a
3.9557
Å
Cell b
7.3420
Å
Cell c
8.0266
Å
α angle
104.87
°
β angle
90.00
°
γ angle
105.63
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KLaMoN3
K
2.00 · 16.7%
La
2.00 · 16.7%
Mo
2.00 · 16.7%
N
6.00 · 50.0%

Energy & Stability

Energy above hull
0.2766
eV/atom
Formation energy
-0.7124
eV/atom
Corrected total energy
-89.9852
eV
Raw total energy
-89.9852
eV

Electronic Structure

Indirect band gap
0.4793
eV
Direct band gap
0.6213
eV
DOS at Fermi level
-0.0099
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD3_402_spg12

Decomposition

La3(MoN3)2 La3MoN5 K15Mo7N19 K

Computed at

2022-07-08 21:03:48.537980

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: agm005030697).

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 agm005030697
data_agm005030697
_cell_length_a     3.95570
_cell_length_b     7.34203
_cell_length_c     8.02657
_cell_angle_alpha  104.87262
_cell_angle_beta   90.00000
_cell_angle_gamma  105.62780
_cell_volume       216.37627
_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 0.36032 0.72064 0.93186 1.00000
  K2 K 0.63968 0.27936 0.06814 1.00000
  La1 La 0.66384 0.32767 0.60277 1.00000
  La2 La 0.33616 0.67233 0.39723 1.00000
  Mo1 Mo 0.00912 0.01824 0.32316 1.00000
  Mo2 Mo 0.99088 0.98176 0.67684 1.00000
  N1 N 0.87206 0.74412 0.20803 1.00000
  N2 N 0.84632 0.69265 0.64413 1.00000
  N3 N 0.51258 0.02516 0.34616 1.00000
  N4 N 0.15368 0.30735 0.35587 1.00000
  N5 N 0.48742 0.97484 0.65384 1.00000
  N6 N 0.12794 0.25588 0.79197 1.00000
Get direct link