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K3Hf(NbN3)2

Alexandria ALEX

Alex-ID: agm042388198 · Space group: C2/m (#12)

Basic Information

Formula
K3Hf(NbN3)2
Alex-ID
agm042388198
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
173.60
ų
Cell a
5.5999
Å
Cell b
5.5999
Å
Cell c
6.6594
Å
α angle
81.94
°
β angle
81.94
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K3Hf(NbN3)2
K
3.00 · 25.0%
Hf
1.00 · 8.3%
Nb
2.00 · 16.7%
N
6.00 · 50.0%

Energy & Stability

Energy above hull
0.2043
eV/atom
Formation energy
-0.8583
eV/atom
Corrected total energy
-91.4135
eV
Raw total energy
-91.4135
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
7.4008
Total magnetisation
0.6649
μB

Additional Information

Prototype ID

AB2C3D6_1_spg12

Decomposition

KHf2N3 KNbN2 KN3 K

Computed at

2024-10-15 00:46:44.138161

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: agm042388198).

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 agm042388198
data_agm042388198
_cell_length_a     5.59992
_cell_length_b     5.59992
_cell_length_c     6.65942
_cell_angle_alpha  81.94246
_cell_angle_beta   81.94246
_cell_angle_gamma  119.99994
_cell_volume       173.60340
_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 0.83295 0.16705 0.50000 1.00000
  K2 K 0.16705 0.83295 0.50000 1.00000
  K3 K 0.50000 0.50000 0.50000 1.00000
  Hf1 Hf 0.00000 0.00000 0.00000 1.00000
  Nb1 Nb 0.66668 0.33332 0.00000 1.00000
  Nb2 Nb 0.33332 0.66668 0.00000 1.00000
  N1 N 0.60241 0.94289 0.17133 1.00000
  N2 N 0.71668 0.71668 0.82863 1.00000
  N3 N 0.39759 0.05711 0.82867 1.00000
  N4 N 0.94289 0.60241 0.17133 1.00000
  N5 N 0.28332 0.28332 0.17137 1.00000
  N6 N 0.05711 0.39759 0.82867 1.00000
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