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HEAS Data Platform · Materials Science Database

K(WO3)3

Alexandria ALEX

Alex-ID: agm006025331 · Space group: P2_1/m (#11)

Alexandria Database API

Basic Information

Formula
K(WO3)3
Alex-ID
agm006025331
Elements
3
Sites
26
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
378.87
ų
Cell a
5.8848
Å
Cell b
7.7647
Å
Cell c
8.2919
Å
α angle
90.00
°
β angle
90.58
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K(WO3)3
K
2.00 · 7.7%
W
6.00 · 23.1%
O
18.00 · 69.2%

Energy & Stability

Energy above hull
0.0128
eV/atom
Formation energy
-2.2100
eV/atom
Corrected total energy
-226.6304
eV
Raw total energy
-187.8832
eV

Electronic Structure

Indirect band gap
0.5891
eV
Direct band gap
0.7761
eV
DOS at Fermi level
-0.0523
Total magnetisation
2.0000
μB

Additional Information

Prototype ID

AB3C9_383_spg51

Decomposition

K9(WO3)20 K(WO3)4

Computed at

2023-08-11 12:24:32.053481

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: agm006025331).

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 agm006025331
data_agm006025331
_cell_length_a     5.88476
_cell_length_b     7.76473
_cell_length_c     8.29191
_cell_angle_alpha  90.00000
_cell_angle_beta   90.58030
_cell_angle_gamma  90.00000
_cell_volume       378.86781
_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 0.00664 0.25000 0.41610 1.00000
  K2 K 0.99336 0.75000 0.58390 1.00000
  W1 W 0.00000 0.00000 0.00000 1.00000
  W2 W 0.00000 0.50000 0.00000 1.00000
  W3 W 0.49454 0.49884 0.69170 1.00000
  W4 W 0.49454 0.00116 0.69170 1.00000
  W5 W 0.50546 0.99884 0.30830 1.00000
  W6 W 0.50546 0.50116 0.30830 1.00000
  O1 O 0.01305 0.25000 0.99654 1.00000
  O2 O 0.23725 0.98897 0.82580 1.00000
  O3 O 0.23725 0.51103 0.82580 1.00000
  O4 O 0.29209 0.99260 0.49556 1.00000
  O5 O 0.29209 0.50740 0.49556 1.00000
  O6 O 0.47865 0.25000 0.69159 1.00000
  O7 O 0.25628 0.99549 0.16400 1.00000
  O8 O 0.25628 0.50451 0.16400 1.00000
  O9 O 0.49171 0.25000 0.31247 1.00000
  O10 O 0.50829 0.75000 0.68753 1.00000
  O11 O 0.74372 0.00451 0.83600 1.00000
  O12 O 0.74372 0.49549 0.83600 1.00000
  O13 O 0.52135 0.75000 0.30841 1.00000
  O14 O 0.70791 0.00740 0.50444 1.00000
  O15 O 0.70791 0.49260 0.50444 1.00000
  O16 O 0.76275 0.01103 0.17420 1.00000
  O17 O 0.76275 0.48897 0.17420 1.00000
  O18 O 0.98695 0.75000 0.00346 1.00000
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