K(WO3)4

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-757494 · Space group: P3m1 (#156)

Materials Project API

Basic Information

Formula

K(WO3)4

MP-ID

mp-757494

Elements

Sites

Density

6.3667

g/cm³

Volume

756.20

Å³

Cell a

7.5155

Cell b

7.5155

Cell c

15.4592

α Angle

90.00

β Angle

90.00

γ Angle

120.00

Space Group

P3m1

Point Group

Crystal System

Trigonal

Bravais Lattice

Trigonal P

Stability

Yes

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
13.60	6.5086	49.5	(1,0,-1,0)
23.01	3.8648	49.7	(0,0,0,4)
23.68	3.7578	13.5	(2,-1,-1,0)
26.83	3.3231	24.5	(1,0,-1,4)
27.41	3.2543	100.0	(2,0,-2,0)
33.25	2.6942	13.8	(2,-1,-1,4)
36.08	2.4893	53.9	(2,0,-2,4)
36.53	2.4600	3.3	(3,-1,-2,0)
41.63	2.1695	4.4	(3,0,-3,0)
43.61	2.0753	6.0	(3,-1,-2,4)
47.02	1.9324	10.5	(0,0,0,8)
48.10	1.8918	4.4	(3,0,-3,4)
48.10	1.8918	2.2	(3,-3,0,4)
48.45	1.8789	25.5	(4,-2,-2,0)
49.18	1.8525	5.0	(1,0,-1,8)
50.56	1.8052	4.1	(4,-1,-3,0)
53.31	1.7185	3.8	(2,-1,-1,8)
54.29	1.6898	23.0	(4,-2,-2,4)
55.29	1.6616	26.2	(2,0,-2,8)
56.24	1.6356	7.3	(4,-1,-3,4)
56.56	1.6272	10.5	(4,0,-4,0)
56.56	1.6272	5.3	(4,-4,0,0)
60.97	1.5196	2.7	(3,-1,-2,8)
61.87	1.4997	10.4	(4,0,-4,4)

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Energy Properties

Formation Energy/atom

-2.23471

eV/atom

Energy/atom

-8.84291

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-7.3137

eV/atom

Volume/atom

14.83

Å³

c/a Ratio

2.0570

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

1.2624

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.001670

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.706

Element Family

Metalloid-Nonmetal

Solute Fraction

0.294

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.7530

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

6.2602

J/mol·K

Ω Parameter

0.0000

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

53.183%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.7152

smaller = more stable mixing

VEC

4.294

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

0.000

kJ/mol; negative = exothermic mixing

Entropy Norm

0.6854

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.658

Family

O-rich Multi-Component

Matrix Element

O · 0.706

Related Tasks

Related computation task IDs (2)

aaabyqgx aaacywzk

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-757494

Reference Citation

The crystal structure and related material properties of K(WO3)4 were obtained from the Materials Project database (MP-ID: mp-757494, 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

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Raw CIF Data

# generated using pymatgen
data_K(WO3)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.51551756
_cell_length_b   7.51551756
_cell_length_c   15.45914900
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   119.99999611
_symmetry_Int_Tables_number   1
_chemical_formula_structural   K(WO3)4
_chemical_formula_sum   'K3 W12 O36'
_cell_volume   756.19537926
_cell_formula_units_Z   3
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  0.25052000  1.0
  K  K1  1  0.00000000  0.00000000  0.52730200  1.0
  K  K2  1  0.00000000  0.00000000  0.80462200  1.0
  W  W3  1  0.99990400  0.49995200  0.37636400  1.0
  W  W4  1  0.99980000  0.49990000  0.87673400  1.0
  W  W5  1  0.00007900  0.50004000  0.12556500  1.0
  W  W6  1  0.99988400  0.49994200  0.62675200  1.0
  W  W7  1  0.50010000  0.49990000  0.87673400  1.0
  W  W8  1  0.50004800  0.49995200  0.37636400  1.0
  W  W9  1  0.50005800  0.49994200  0.62675200  1.0
  W  W10  1  0.49996000  0.50004000  0.12556500  1.0
  W  W11  1  0.50005800  0.00011600  0.62675200  1.0
  W  W12  1  0.49996000  0.99992100  0.12556500  1.0
  W  W13  1  0.50010000  0.00020000  0.87673400  1.0
  W  W14  1  0.50004800  0.00009600  0.37636400  1.0
  O  O15  1  0.98607600  0.49303800  0.00147100  1.0
  O  O16  1  0.98506300  0.49253100  0.50067400  1.0
  O  O17  1  0.21227300  0.78772700  0.12342500  1.0
  O  O18  1  0.21062700  0.78937300  0.62097600  1.0
  O  O19  1  0.21141100  0.78858900  0.87900200  1.0
  O  O20  1  0.21066700  0.78933300  0.38113900  1.0
  O  O21  1  0.21141100  0.42282100  0.87900200  1.0
  O  O22  1  0.21066700  0.42133500  0.38113900  1.0
  O  O23  1  0.21062700  0.42125400  0.62097600  1.0
  O  O24  1  0.21227300  0.42454500  0.12342500  1.0
  O  O25  1  0.50696200  0.01392400  0.00147100  1.0
  O  O26  1  0.50746900  0.01493700  0.50067400  1.0
  O  O27  1  0.57717900  0.78858900  0.87900200  1.0
  O  O28  1  0.57866500  0.78933300  0.38113900  1.0
  O  O29  1  0.57545500  0.78772700  0.12342500  1.0
  O  O30  1  0.57874600  0.78937300  0.62097600  1.0
  O  O31  1  0.50746900  0.49253100  0.50067400  1.0
  O  O32  1  0.50696200  0.49303800  0.00147100  1.0
  O  O33  1  0.49267100  0.50732900  0.25208300  1.0
  O  O34  1  0.49299300  0.50700700  0.75041900  1.0
  O  O35  1  0.42134100  0.21067100  0.37207400  1.0
  O  O36  1  0.42264200  0.21132100  0.87091400  1.0
  O  O37  1  0.42407700  0.21203900  0.13178400  1.0
  O  O38  1  0.42111700  0.21055800  0.62969300  1.0
  O  O39  1  0.49267100  0.98534100  0.25208300  1.0
  O  O40  1  0.49299300  0.98598600  0.75041900  1.0
  O  O41  1  0.78932900  0.57865900  0.37207400  1.0
  O  O42  1  0.78867900  0.57735800  0.87091400  1.0
  O  O43  1  0.78796100  0.57592300  0.13178400  1.0
  O  O44  1  0.78944200  0.57888300  0.62969300  1.0
  O  O45  1  0.78796100  0.21203900  0.13178400  1.0
  O  O46  1  0.78944200  0.21055800  0.62969300  1.0
  O  O47  1  0.78932900  0.21067100  0.37207400  1.0
  O  O48  1  0.78867900  0.21132100  0.87091400  1.0
  O  O49  1  0.01465900  0.50732900  0.25208300  1.0
  O  O50  1  0.01401400  0.50700700  0.75041900  1.0

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