Navigation

HEAS Data Platform · Materials Science Database

K6WN4

Alexandria ALEX

Alex-ID: agm005272202 · Space group: P4_2/nmc (#137)

Alexandria Database API

Basic Information

Formula
K6WN4
Alex-ID
agm005272202
Elements
3
Sites
22
Space group
P4_2/nmc (#137)
Crystal system
tetragonal
Volume
458.49
ų
Cell a
8.2346
Å
Cell b
8.2346
Å
Cell c
6.7615
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K6WN4
K
12.00 · 54.5%
W
2.00 · 9.1%
N
8.00 · 36.4%

Energy & Stability

Energy above hull
0.1896
eV/atom
Formation energy
-0.2415
eV/atom
Corrected total energy
-108.0650
eV
Raw total energy
-108.0650
eV

Electronic Structure

Indirect band gap
0.8391
eV
Direct band gap
0.8403
eV
DOS at Fermi level
-0.4605
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C6_121_spg137

Decomposition

K3WN3 K KN3

Computed at

2023-05-09 02:23:41.647650

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: agm005272202).

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 agm005272202
data_agm005272202
_cell_length_a     8.23463
_cell_length_b     8.23463
_cell_length_c     6.76154
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       458.49375
_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 0.00000 0.67890 1.00000
  K2 K 0.00000 0.50000 0.82110 1.00000
  K3 K 0.00000 0.50000 0.32110 1.00000
  K4 K 0.50000 0.00000 0.17890 1.00000
  K5 K 0.20299 0.20299 0.50000 1.00000
  K6 K 0.79701 0.79701 0.50000 1.00000
  K7 K 0.70299 0.70299 0.00000 1.00000
  K8 K 0.29701 0.29701 0.00000 1.00000
  K9 K 0.20299 0.79701 0.50000 1.00000
  K10 K 0.79701 0.20299 0.50000 1.00000
  K11 K 0.70299 0.29701 0.00000 1.00000
  K12 K 0.29701 0.70299 0.00000 1.00000
  W1 W 0.50000 0.50000 0.50000 1.00000
  W2 W 0.00000 0.00000 0.00000 1.00000
  N1 N 0.50000 0.30322 0.34625 1.00000
  N2 N 0.50000 0.69678 0.34625 1.00000
  N3 N 0.00000 0.80322 0.15375 1.00000
  N4 N 0.00000 0.19678 0.15375 1.00000
  N5 N 0.30322 0.50000 0.65375 1.00000
  N6 N 0.69678 0.50000 0.65375 1.00000
  N7 N 0.80322 0.00000 0.84625 1.00000
  N8 N 0.19678 0.00000 0.84625 1.00000
Get direct link