K9(WO3)20
Alexandria ALEXAlex-ID: agm005235553 · Space group: P-1 (#2)
Basic Information
Formula
K9(WO3)20
Alex-ID
agm005235553
Elements
3
Sites
89
Space group
P-1 (#2)
Crystal system
triclinic
Volume
1,233.42
ų
Cell a
7.8261
Å
Cell b
13.1525
Å
Cell c
13.1487
Å
α angle
84.89
°
β angle
107.35
°
γ angle
107.30
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
K9(WO3)20
K
9.00 · 10.1%
W
20.00 · 22.5%
O
60.00 · 67.4%
Energy & Stability
Energy above hull
0.0000
eV/atom
Formation energy
-2.2289
eV/atom
Corrected total energy
-764.8509
eV
Raw total energy
-635.6935
eV
Electronic Structure
Indirect band gap
0.0000
eV
Direct band gap
0.0002
eV
DOS at Fermi level
3.0562
Total magnetisation
6.2706
μB
Additional Information
Prototype ID
A9B20C60_1_spg2
Decomposition
K9(WO3)20
Computed at
2023-04-17 03:37:46.559141
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: agm005235553).
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
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Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm005235553
data_agm005235553
_cell_length_a 7.82610
_cell_length_b 13.15252
_cell_length_c 13.14872
_cell_angle_alpha 84.89094
_cell_angle_beta 107.35265
_cell_angle_gamma 107.29577
_cell_volume 1233.42353
_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 0.74854 0.67175 0.82604 1.00000
K2 K 0.24971 0.67225 0.82659 1.00000
K3 K 0.42167 0.17351 0.67090 1.00000
K4 K 0.92232 0.17286 0.67145 1.00000
K5 K 0.50000 0.50000 0.50000 1.00000
K6 K 0.57833 0.82649 0.32910 1.00000
K7 K 0.07768 0.82714 0.32855 1.00000
K8 K 0.75029 0.32775 0.17341 1.00000
K9 K 0.25146 0.32825 0.17396 1.00000
W1 W 0.31579 0.20730 0.92475 1.00000
W2 W 0.81668 0.20588 0.92807 1.00000
W3 W 0.60943 0.92555 0.79315 1.00000
W4 W 0.10981 0.92760 0.79203 1.00000
W5 W 0.81802 0.42370 0.70925 1.00000
W6 W 0.31429 0.42368 0.70831 1.00000
W7 W 0.89697 0.71124 0.57875 1.00000
W8 W 0.39092 0.70862 0.57583 1.00000
W9 W 0.00000 0.00000 0.50000 1.00000
W10 W 0.50000 0.00000 0.50000 1.00000
W11 W 0.10303 0.28876 0.42125 1.00000
W12 W 0.60908 0.29138 0.42417 1.00000
W13 W 0.68571 0.57632 0.29169 1.00000
W14 W 0.18198 0.57630 0.29075 1.00000
W15 W 0.89019 0.07240 0.20797 1.00000
W16 W 0.39057 0.07445 0.20685 1.00000
W17 W 0.68421 0.79270 0.07525 1.00000
W18 W 0.18332 0.79412 0.07193 1.00000
W19 W 0.50000 0.50000 0.00000 1.00000
W20 W 0.00000 0.50000 0.00000 1.00000
O1 O 0.14435 0.85412 0.93500 1.00000
O2 O 0.64264 0.85561 0.92872 1.00000
O3 O 0.56719 0.20792 0.92622 1.00000
O4 O 0.06625 0.20802 0.92573 1.00000
O5 O 0.71154 0.07081 0.85309 1.00000
O6 O 0.21625 0.07310 0.85944 1.00000
O7 O 0.42306 0.50034 0.84577 1.00000
O8 O 0.92409 0.50285 0.84596 1.00000
O9 O 0.78827 0.28837 0.79006 1.00000
O10 O 0.28803 0.28495 0.79143 1.00000
O11 O 0.35846 0.92609 0.79339 1.00000
O12 O 0.86119 0.92669 0.79330 1.00000
O13 O 0.06216 0.42393 0.71256 1.00000
O14 O 0.57292 0.42523 0.70998 1.00000
O15 O 0.99798 0.78350 0.71400 1.00000
O16 O 0.50460 0.79274 0.71581 1.00000
O17 O 0.07862 0.00417 0.65262 1.00000
O18 O 0.57745 0.00016 0.65515 1.00000
O19 O 0.85510 0.56850 0.64321 1.00000
O20 O 0.36050 0.57445 0.64482 1.00000
O21 O 0.13717 0.70806 0.57799 1.00000
O22 O 0.64725 0.70641 0.57550 1.00000
O23 O 0.21470 0.35931 0.57166 1.00000
O24 O 0.71441 0.35619 0.57375 1.00000
O25 O 0.74307 0.99972 0.50014 1.00000
O26 O 0.08032 0.16039 0.50148 1.00000
O27 O 0.25693 0.00028 0.49986 1.00000
O28 O 0.57869 0.15591 0.50064 1.00000
O29 O 0.42131 0.84409 0.49936 1.00000
O30 O 0.91968 0.83961 0.49852 1.00000
O31 O 0.78530 0.64069 0.42834 1.00000
O32 O 0.28559 0.64381 0.42625 1.00000
O33 O 0.35275 0.29359 0.42450 1.00000
O34 O 0.86283 0.29194 0.42201 1.00000
O35 O 0.63950 0.42555 0.35518 1.00000
O36 O 0.14490 0.43150 0.35679 1.00000
O37 O 0.92138 0.99583 0.34738 1.00000
O38 O 0.42255 0.99984 0.34485 1.00000
O39 O 0.00202 0.21650 0.28600 1.00000
O40 O 0.49540 0.20726 0.28419 1.00000
O41 O 0.42708 0.57477 0.29002 1.00000
O42 O 0.93784 0.57607 0.28744 1.00000
O43 O 0.13881 0.07331 0.20670 1.00000
O44 O 0.64154 0.07391 0.20661 1.00000
O45 O 0.71197 0.71505 0.20857 1.00000
O46 O 0.21173 0.71163 0.20994 1.00000
O47 O 0.57694 0.49966 0.15423 1.00000
O48 O 0.07591 0.49715 0.15404 1.00000
O49 O 0.78375 0.92690 0.14056 1.00000
O50 O 0.28846 0.92919 0.14691 1.00000
O51 O 0.43281 0.79208 0.07378 1.00000
O52 O 0.93375 0.79198 0.07427 1.00000
O53 O 0.35736 0.14439 0.07128 1.00000
O54 O 0.85565 0.14588 0.06500 1.00000
O55 O 0.42350 0.34553 0.00149 1.00000
O56 O 0.92238 0.34652 0.99843 1.00000
O57 O 0.25034 0.49998 0.99990 1.00000
O58 O 0.74966 0.50002 0.00010 1.00000
O59 O 0.57650 0.65447 0.99851 1.00000
O60 O 0.07762 0.65348 0.00157 1.00000
