Navigation

HEAS Data Platform · Materials Science Database

KMn(NbN2)2

Alexandria ALEX

Alex-ID: agm015372149 · Space group: Cmcm (#63)

Basic Information

Formula
KMn(NbN2)2
Alex-ID
agm015372149
Elements
4
Sites
16
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
193.55
ų
Cell a
5.7830
Å
Cell b
5.7830
Å
Cell c
11.1174
Å
α angle
90.00
°
β angle
90.00
°
γ angle
148.63
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KMn(NbN2)2
K
2.00 · 12.5%
Mn
2.00 · 12.5%
Nb
4.00 · 25.0%
N
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0991
eV/atom
Formation energy
-0.8202
eV/atom
Corrected total energy
-137.5659
eV
Raw total energy
-137.5659
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0109
eV
DOS at Fermi level
6.4804
Total magnetisation
0.0044
μB

Additional Information

Prototype ID

ABC2D4_128_spg63

Decomposition

Nb5N6 KNbN2 Mn2N MnN

Computed at

2024-06-27 08:23:12.530661

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: agm015372149).

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 agm015372149
data_agm015372149
_cell_length_a     5.78303
_cell_length_b     5.78303
_cell_length_c     11.11736
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  148.62966
_cell_volume       193.54880
_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 0.40657 0.59343 0.25000 1.00000
  K2 K 0.59343 0.40657 0.75000 1.00000
  Mn1 Mn 0.67485 0.32515 0.25000 1.00000
  Mn2 Mn 0.32515 0.67485 0.75000 1.00000
  Nb1 Nb 0.13221 0.86779 0.03955 1.00000
  Nb2 Nb 0.86779 0.13221 0.53955 1.00000
  Nb3 Nb 0.86779 0.13221 0.96045 1.00000
  Nb4 Nb 0.13221 0.86779 0.46045 1.00000
  N1 N 0.23472 0.76528 0.60977 1.00000
  N2 N 0.76528 0.23472 0.10977 1.00000
  N3 N 0.76528 0.23472 0.39023 1.00000
  N4 N 0.23472 0.76528 0.89023 1.00000
  N5 N 0.50000 0.50000 0.00000 1.00000
  N6 N 0.50000 0.50000 0.50000 1.00000
  N7 N 0.09411 0.90589 0.25000 1.00000
  N8 N 0.90589 0.09411 0.75000 1.00000
Get direct link