K(WO3)9

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-685441 · Space group: P-62m (#189)

Materials Project API

Basic Information

Formula

K(WO3)9

MP-ID

mp-685441

Elements

Sites

148

Density

6.2331

g/cm³

Volume

2,265.14

Å³

Cell a

7.5098

Cell b

7.5098

Cell c

46.3774

α Angle

90.00

β Angle

90.00

γ Angle

120.00

Space Group

P-62m

Point Group

-6m2

Crystal System

Hexagonal

Bravais Lattice

Hexagonal P

Stability

Packing Fraction

0.7400

X-ray Diffraction

Diffraction Pattern

Target / Radiation

X-axis: 2θ (°); Y-axis: relative intensity; CuKa ; λ=1.5406 Å

Diffraction Peaks (Top 24)

2θ	d (Å)	I	hkl
1.90	46.3774	2.2	(0,0,0,1)
13.62	6.5037	21.4	(1,-1,0,0)
13.62	6.5037	42.8	(1,0,-1,0)
23.01	3.8648	54.5	(0,0,0,12)
23.70	3.7549	17.3	(2,-1,-1,0)
26.83	3.3224	24.1	(1,0,-1,12)
27.43	3.2518	100.0	(2,0,-2,0)
33.27	2.6931	8.9	(2,-1,-1,12)
33.27	2.6931	4.5	(1,1,-2,12)
36.10	2.4882	19.6	(2,-2,0,12)
36.10	2.4882	39.2	(2,0,-2,12)
36.55	2.4582	4.6	(3,-1,-2,0)
41.66	2.1679	1.8	(3,-3,0,0)
41.66	2.1679	3.5	(3,0,-3,0)
43.64	2.0742	3.7	(3,-1,-2,12)
43.64	2.0742	1.8	(2,1,-3,12)
47.02	1.9324	11.5	(0,0,0,24)
48.13	1.8908	6.5	(3,0,-3,12)
48.49	1.8775	25.4	(4,-2,-2,0)
49.19	1.8524	4.9	(1,0,-1,24)
50.60	1.8038	1.8	(4,-3,-1,0)
50.60	1.8038	3.5	(4,-1,-3,0)
53.32	1.7182	3.8	(2,-1,-1,24)
54.32	1.6887	24.4	(4,-2,-2,12)

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Energy Properties

Formation Energy/atom

-2.20634

eV/atom

Energy/atom

-8.99957

eV/atom

Energy above Hull

0.0102

eV/atom

Uncorrected Energy

-7.4187

eV/atom

Volume/atom

15.31

Å³

c/a Ratio

6.1756

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0099

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000000

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.730

Element Family

Metalloid-Nonmetal

Solute Fraction

0.270

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.6714

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

5.5819

J/mol·K

Ω Parameter

0.0000

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

48.709%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.5983

smaller = more stable mixing

VEC

4.405

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

0.000

kJ/mol; negative = exothermic mixing

Entropy Norm

0.6111

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.677

Family

O-rich Multi-Component

Matrix Element

O · 0.730

Related Tasks

Related computation task IDs (1)

aaacbhuw

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-685441

Reference Citation

The crystal structure and related material properties of K(WO3)9 were obtained from the Materials Project database (MP-ID: mp-685441, database version v2026.04.13).

Literature Citation

Horton, M.K., Huck, P., Yang, R.X. et al. Accelerated data-driven materials science with the Materials Project. Nat. Mater. 24, 1522–1532 (2025). https://doi.org/10.1038/s41563-025-02272-0

BibTeX

@article{Horton2025,
  author  = {Horton, Matthew K. and Huck, Patrick and Yang, Ruo Xi and Munro, Jason M. and Dwaraknath, Shyam and Ganose, Alex M. and Kingsbury, Ryan S. and Wen, Mingjian and Shen, Jimmy X. and Mathis, Tyler S. and Kaplan, Aaron D. and Berket, Karlo and Riebesell, Janosh and George, Janine and Rosen, Andrew S. and Spotte-Smith, Evan W. C. and McDermott, Matthew J. and Cohen, Orion A. and Dunn, Alex and Kuner, Matthew C. and Rignanese, Gian-Marco and Petretto, Guido and Waroquiers, David and Griffin, Sinead M. and Neaton, Jeffrey B. and Chrzan, Daryl C. and Asta, Mark and Hautier, Geoffroy and Cholia, Shreyas and Ceder, Gerbrand and Ong, Shyue Ping and Jain, Anubhav and Persson, Kristin A.},
  title   = {Accelerated data-driven materials science with the Materials Project},
  journal = {Nature Materials},
  year    = {2025},
  volume  = {24},
  number  = {10},
  pages   = {1522--1532},
  month   = {oct},
  doi     = {10.1038/s41563-025-02272-0},
  issn    = {1476-4660},
  url     = {https://doi.org/10.1038/s41563-025-02272-0},
  abstract = {The Materials Project was launched formally in 2011 to drive materials discovery forwards through high-throughput computation and open data. More than a decade later, the Materials Project has become an indispensable tool used by more than 600,000 materials researchers around the world. This Perspective describes how the Materials Project, as a data platform and a software ecosystem, has helped to shape research in data-driven materials science. We cover how sustainable software and computational methods have accelerated materials design while becoming more open source and collaborative in nature. Next, we present cases where the Materials Project was used to understand and discover functional materials. We then describe our efforts to meet the needs of an expanding user base, through technical infrastructure updates ranging from data architecture and cloud resources to interactive web applications. Finally, we discuss opportunities to better aid the research community, with the vision that more accessible and easy-to-understand materials data will result in democratized materials knowledge and an increasingly collaborative community.}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick | Drag to rotate · Scroll to zoom · Right-click to pan

Raw CIF Data

# generated using pymatgen
data_K(WO3)9
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.50981289
_cell_length_b   7.50981289
_cell_length_c   46.37742800
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.00000786
_symmetry_Int_Tables_number   1
_chemical_formula_structural   K(WO3)9
_chemical_formula_sum   'K4 W36 O108'
_cell_volume   2265.14230079
_cell_formula_units_Z   4
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
loop_
 _atom_site_type_symbol
 _atom_site_label
 _atom_site_symmetry_multiplicity
 _atom_site_fract_x
 _atom_site_fract_y
 _atom_site_fract_z
 _atom_site_occupancy
  K  K0  1  0.00000000  0.00000000  0.29089600  1.0
  K  K1  1  0.00000000  0.00000000  0.45369000  1.0
  K  K2  1  0.00000000  0.00000000  0.70910400  1.0
  K  K3  1  0.00000000  0.00000000  0.54631000  1.0
  W  W4  1  0.00000000  0.50911400  0.83394600  1.0
  W  W5  1  0.00000000  0.51082600  0.00000000  1.0
  W  W6  1  0.00000000  0.50911400  0.16605400  1.0
  W  W7  1  0.00000000  0.50222900  0.33304000  1.0
  W  W8  1  0.00000000  0.49920100  0.50000000  1.0
  W  W9  1  0.00000000  0.50222900  0.66696000  1.0
  W  W10  1  0.49088600  0.49088600  0.83394600  1.0
  W  W11  1  0.48917400  0.48917400  0.00000000  1.0
  W  W12  1  0.49088600  0.49088600  0.16605400  1.0
  W  W13  1  0.49777100  0.49777100  0.33304000  1.0
  W  W14  1  0.50079900  0.50079900  0.50000000  1.0
  W  W15  1  0.49777100  0.49777100  0.66696000  1.0
  W  W16  1  0.50400500  0.50400500  0.75060700  1.0
  W  W17  1  0.51047200  0.51047200  0.91697200  1.0
  W  W18  1  0.51047200  0.51047200  0.08302800  1.0
  W  W19  1  0.50400500  0.50400500  0.24939300  1.0
  W  W20  1  0.50098100  0.50098100  0.41634500  1.0
  W  W21  1  0.50098100  0.50098100  0.58365500  1.0
  W  W22  1  0.49599500  0.00000000  0.75060700  1.0
  W  W23  1  0.48952800  0.00000000  0.91697200  1.0
  W  W24  1  0.48952800  0.00000000  0.08302800  1.0
  W  W25  1  0.49599500  0.00000000  0.24939300  1.0
  W  W26  1  0.49901900  0.00000000  0.41634500  1.0
  W  W27  1  0.49901900  0.00000000  0.58365500  1.0
  W  W28  1  0.50911400  0.00000000  0.83394600  1.0
  W  W29  1  0.51082600  0.00000000  0.00000000  1.0
  W  W30  1  0.50911400  0.00000000  0.16605400  1.0
  W  W31  1  0.50222900  0.00000000  0.33304000  1.0
  W  W32  1  0.49920100  0.00000000  0.50000000  1.0
  W  W33  1  0.50222900  0.00000000  0.66696000  1.0
  W  W34  1  0.00000000  0.49599500  0.75060700  1.0
  W  W35  1  0.00000000  0.48952800  0.91697200  1.0
  W  W36  1  0.00000000  0.48952800  0.08302800  1.0
  W  W37  1  0.00000000  0.49599500  0.24939300  1.0
  W  W38  1  0.00000000  0.49901900  0.41634500  1.0
  W  W39  1  0.00000000  0.49901900  0.58365500  1.0
  O  O40  1  0.00000000  0.49988600  0.79117000  1.0
  O  O41  1  0.00000000  0.49976400  0.95830800  1.0
  O  O42  1  0.00000000  0.50083400  0.12519400  1.0
  O  O43  1  0.00000000  0.50049400  0.29184000  1.0
  O  O44  1  0.00000000  0.49940400  0.45852500  1.0
  O  O45  1  0.00000000  0.49976400  0.62486900  1.0
  O  O46  1  0.21102000  0.78766700  0.74988800  1.0
  O  O47  1  0.21172800  0.78495900  0.91714900  1.0
  O  O48  1  0.21172800  0.78495900  0.08285100  1.0
  O  O49  1  0.21102000  0.78766700  0.25011200  1.0
  O  O50  1  0.21129700  0.78831700  0.41782000  1.0
  O  O51  1  0.21129700  0.78831700  0.58218000  1.0
  O  O52  1  0.21503800  0.78817600  0.83233900  1.0
  O  O53  1  0.21503400  0.78840000  0.00000000  1.0
  O  O54  1  0.21503800  0.78817600  0.16766100  1.0
  O  O55  1  0.21222100  0.78860300  0.33245400  1.0
  O  O56  1  0.20972200  0.78938700  0.50000000  1.0
  O  O57  1  0.21222100  0.78860300  0.66754600  1.0
  O  O58  1  0.21182400  0.42686300  0.83233900  1.0
  O  O59  1  0.21160000  0.42663400  0.00000000  1.0
  O  O60  1  0.21182400  0.42686300  0.16766100  1.0
  O  O61  1  0.21139700  0.42361800  0.33245400  1.0
  O  O62  1  0.21061300  0.42033500  0.50000000  1.0
  O  O63  1  0.21139700  0.42361800  0.66754600  1.0
  O  O64  1  0.49988600  0.00000000  0.79117000  1.0
  O  O65  1  0.49976400  0.00000000  0.95830800  1.0
  O  O66  1  0.50083400  0.00000000  0.12519400  1.0
  O  O67  1  0.50049400  0.00000000  0.29184000  1.0
  O  O68  1  0.49940400  0.00000000  0.45852500  1.0
  O  O69  1  0.49976400  0.00000000  0.62486900  1.0
  O  O70  1  0.21233300  0.42335300  0.74988800  1.0
  O  O71  1  0.21504100  0.42676900  0.91714900  1.0
  O  O72  1  0.21504100  0.42676900  0.08285100  1.0
  O  O73  1  0.21233300  0.42335300  0.25011200  1.0
  O  O74  1  0.21168300  0.42298000  0.41782000  1.0
  O  O75  1  0.21168300  0.42298000  0.58218000  1.0
  O  O76  1  0.57664700  0.78898000  0.74988800  1.0
  O  O77  1  0.57323100  0.78827200  0.91714900  1.0
  O  O78  1  0.57323100  0.78827200  0.08285100  1.0
  O  O79  1  0.57664700  0.78898000  0.25011200  1.0
  O  O80  1  0.57702000  0.78870300  0.41782000  1.0
  O  O81  1  0.57702000  0.78870300  0.58218000  1.0
  O  O82  1  0.57313700  0.78496200  0.83233900  1.0
  O  O83  1  0.57336600  0.78496600  0.00000000  1.0
  O  O84  1  0.57638200  0.78777900  0.33245400  1.0
  O  O85  1  0.57313700  0.78496200  0.16766100  1.0
  O  O86  1  0.57966500  0.79027800  0.50000000  1.0
  O  O87  1  0.57638200  0.78777900  0.66754600  1.0
  O  O88  1  0.50011400  0.50011400  0.79117000  1.0
  O  O89  1  0.50023600  0.50023600  0.95830800  1.0
  O  O90  1  0.49916600  0.49916600  0.12519400  1.0
  O  O91  1  0.49950600  0.49950600  0.29184000  1.0
  O  O92  1  0.50059600  0.50059600  0.45852500  1.0
  O  O93  1  0.50023600  0.50023600  0.62486900  1.0
  O  O94  1  0.49916600  0.49916600  0.87480600  1.0
  O  O95  1  0.50023600  0.50023600  0.04169200  1.0
  O  O96  1  0.50011400  0.50011400  0.20883000  1.0
  O  O97  1  0.50023600  0.50023600  0.37513100  1.0
  O  O98  1  0.50059600  0.50059600  0.54147500  1.0
  O  O99  1  0.49950600  0.49950600  0.70816000  1.0
  O  O100  1  0.42676900  0.21504100  0.91714900  1.0
  O  O101  1  0.42676900  0.21504100  0.08285100  1.0
  O  O102  1  0.42335300  0.21233300  0.25011200  1.0
  O  O103  1  0.42298000  0.21168300  0.41782000  1.0
  O  O104  1  0.42298000  0.21168300  0.58218000  1.0
  O  O105  1  0.42335300  0.21233300  0.74988800  1.0
  O  O106  1  0.42686300  0.21182400  0.83233900  1.0
  O  O107  1  0.42663400  0.21160000  0.00000000  1.0
  O  O108  1  0.42686300  0.21182400  0.16766100  1.0
  O  O109  1  0.42361800  0.21139700  0.33245400  1.0
  O  O110  1  0.42033500  0.21061300  0.50000000  1.0
  O  O111  1  0.42361800  0.21139700  0.66754600  1.0
  O  O112  1  0.78496200  0.57313700  0.83233900  1.0
  O  O113  1  0.78496600  0.57336600  0.00000000  1.0
  O  O114  1  0.78496200  0.57313700  0.16766100  1.0
  O  O115  1  0.78777900  0.57638200  0.33245400  1.0
  O  O116  1  0.79027800  0.57966500  0.50000000  1.0
  O  O117  1  0.78777900  0.57638200  0.66754600  1.0
  O  O118  1  0.50083400  0.00000000  0.87480600  1.0
  O  O119  1  0.49976400  0.00000000  0.04169200  1.0
  O  O120  1  0.49988600  0.00000000  0.20883000  1.0
  O  O121  1  0.49976400  0.00000000  0.37513100  1.0
  O  O122  1  0.49940400  0.00000000  0.54147500  1.0
  O  O123  1  0.50049400  0.00000000  0.70816000  1.0
  O  O124  1  0.78827200  0.57323100  0.91714900  1.0
  O  O125  1  0.78827200  0.57323100  0.08285100  1.0
  O  O126  1  0.78898000  0.57664700  0.25011200  1.0
  O  O127  1  0.78870300  0.57702000  0.41782000  1.0
  O  O128  1  0.78870300  0.57702000  0.58218000  1.0
  O  O129  1  0.78898000  0.57664700  0.74988800  1.0
  O  O130  1  0.78495900  0.21172800  0.91714900  1.0
  O  O131  1  0.78495900  0.21172800  0.08285100  1.0
  O  O132  1  0.78766700  0.21102000  0.25011200  1.0
  O  O133  1  0.78831700  0.21129700  0.41782000  1.0
  O  O134  1  0.78831700  0.21129700  0.58218000  1.0
  O  O135  1  0.78766700  0.21102000  0.74988800  1.0
  O  O136  1  0.78817600  0.21503800  0.83233900  1.0
  O  O137  1  0.78840000  0.21503400  0.00000000  1.0
  O  O138  1  0.78817600  0.21503800  0.16766100  1.0
  O  O139  1  0.78860300  0.21222100  0.33245400  1.0
  O  O140  1  0.78938700  0.20972200  0.50000000  1.0
  O  O141  1  0.78860300  0.21222100  0.66754600  1.0
  O  O142  1  0.00000000  0.50083400  0.87480600  1.0
  O  O143  1  0.00000000  0.49976400  0.04169200  1.0
  O  O144  1  0.00000000  0.49988600  0.20883000  1.0
  O  O145  1  0.00000000  0.49940400  0.54147500  1.0
  O  O146  1  0.00000000  0.50049400  0.70816000  1.0
  O  O147  1  0.00000000  0.49976400  0.37513100  1.0

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