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K2Mg(NbN3)2

Alexandria ALEX

Alex-ID: agm034282165 · Space group: C2/m (#12)

Basic Information

Formula
K2Mg(NbN3)2
Alex-ID
agm034282165
Elements
4
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
173.72
ų
Cell a
5.5830
Å
Cell b
5.5830
Å
Cell c
6.6957
Å
α angle
82.64
°
β angle
82.64
°
γ angle
120.50
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K2Mg(NbN3)2
K
2.00 · 18.2%
Mg
1.00 · 9.1%
Nb
2.00 · 18.2%
N
6.00 · 54.5%

Energy & Stability

Energy above hull
0.6444
eV/atom
Formation energy
-0.2831
eV/atom
Corrected total energy
-74.7679
eV
Raw total energy
-74.7679
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0124
eV
DOS at Fermi level
7.0965
Total magnetisation
3.7957
μB

Additional Information

Prototype ID

AB2C2D6_260_spg166

Decomposition

KNbN2 Mg2NbN3 KN3

Computed at

2024-10-15 12:18:40.012714

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: agm034282165).

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 agm034282165
data_agm034282165
_cell_length_a     5.58298
_cell_length_b     5.58298
_cell_length_c     6.69566
_cell_angle_alpha  82.63679
_cell_angle_beta   82.63679
_cell_angle_gamma  120.49965
_cell_volume       173.72276
_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 0.16260 0.83740 0.00000 1.00000
  K2 K 0.83740 0.16260 0.00000 1.00000
  Mg1 Mg 0.00000 0.00000 0.50000 1.00000
  Nb1 Nb 0.66149 0.33851 0.50000 1.00000
  Nb2 Nb 0.33851 0.66149 0.50000 1.00000
  N1 N 0.70459 0.70459 0.33287 1.00000
  N2 N 0.40601 0.04998 0.33382 1.00000
  N3 N 0.29541 0.29541 0.66713 1.00000
  N4 N 0.04998 0.40601 0.33382 1.00000
  N5 N 0.59399 0.95002 0.66618 1.00000
  N6 N 0.95002 0.59399 0.66618 1.00000
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