Navigation

HEAS Data Platform · Materials Science Database

K6W2N4O3

Alexandria ALEX

Alex-ID: agm005235932 · Space group: P2_1/c (#14)

Alexandria Database API

Basic Information

Formula
K6W2N4O3
Alex-ID
agm005235932
Elements
4
Sites
30
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
653.45
ų
Cell a
9.7063
Å
Cell b
6.8322
Å
Cell c
11.7785
Å
α angle
56.78
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K6W2N4O3
K
12.00 · 40.0%
W
4.00 · 13.3%
N
8.00 · 26.7%
O
6.00 · 20.0%

Energy & Stability

Energy above hull
0.2669
eV/atom
Formation energy
-0.9420
eV/atom
Corrected total energy
-186.6675
eV
Raw total energy
-165.0498
eV

Electronic Structure

Indirect band gap
2.0135
eV
Direct band gap
2.0354
eV
DOS at Fermi level
0.0000
Total magnetisation
0.2202
μB

Additional Information

Prototype ID

A2B3C4D6_6_spg14

Decomposition

K3WN3 K15W7N19 K4WO5

Computed at

2023-05-14 06:28:41.789818

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: agm005235932).

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 agm005235932
data_agm005235932
_cell_length_a     9.70634
_cell_length_b     6.83220
_cell_length_c     11.77851
_cell_angle_alpha  56.78060
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       653.45131
_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 0.47217 0.79564 0.45369 1.00000
  K2 K 0.02783 0.79564 0.95369 1.00000
  K3 K 0.52783 0.20436 0.54631 1.00000
  K4 K 0.97217 0.20436 0.04631 1.00000
  K5 K 0.34015 0.04910 0.06625 1.00000
  K6 K 0.15985 0.04910 0.56625 1.00000
  K7 K 0.65985 0.95090 0.93375 1.00000
  K8 K 0.84015 0.95090 0.43375 1.00000
  K9 K 0.27952 0.40412 0.21912 1.00000
  K10 K 0.22048 0.40412 0.71912 1.00000
  K11 K 0.72048 0.59588 0.78088 1.00000
  K12 K 0.77952 0.59588 0.28088 1.00000
  W1 W 0.35523 0.68929 0.86641 1.00000
  W2 W 0.14477 0.68929 0.36641 1.00000
  W3 W 0.64477 0.31071 0.13359 1.00000
  W4 W 0.85523 0.31071 0.63359 1.00000
  N1 N 0.32108 0.95278 0.86671 1.00000
  N2 N 0.17892 0.95278 0.36671 1.00000
  N3 N 0.67892 0.04722 0.13329 1.00000
  N4 N 0.82108 0.04722 0.63329 1.00000
  N5 N 0.29819 0.50472 0.42374 1.00000
  N6 N 0.20181 0.50472 0.92374 1.00000
  N7 N 0.70181 0.49528 0.57626 1.00000
  N8 N 0.79819 0.49528 0.07626 1.00000
  O1 O 0.50000 0.50000 0.00000 1.00000
  O2 O 0.00000 0.50000 0.50000 1.00000
  O3 O 0.39903 0.76870 0.68962 1.00000
  O4 O 0.10097 0.76870 0.18962 1.00000
  O5 O 0.60097 0.23130 0.31038 1.00000
  O6 O 0.89903 0.23130 0.81038 1.00000
Get direct link