KW5O13

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-685308 · Space group: P1 (#1)

Materials Project API

Basic Information

Formula

KW5O13

MP-ID

mp-685308

Elements

Sites

114

Density

6.0669

g/cm³

Volume

1,915.32

Å³

Cell a

7.4996

Cell b

7.5083

Cell c

39.2143

α Angle

90.17

β Angle

90.06

γ Angle

119.84

Space Group

Point Group

Crystal System

Triclinic

Bravais Lattice

Triclinic P

Stability

Packing Fraction

0.5240

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
2.25	39.2140	2.0	(0,0,0,1)
4.51	19.6070	1.4	(0,0,0,2)
11.28	7.8428	1.9	(0,0,0,5)
13.60	6.5127	27.7	(0,1,-1,0)
13.61	6.5052	41.5	(1,0,-1,0)
13.64	6.4933	28.9	(1,-1,0,0)
17.69	5.0142	1.1	(1,0,-1,-5)
17.72	5.0043	1.2	(1,-1,0,5)
17.74	4.9998	1.0	(1,0,-1,5)
17.74	4.9989	1.2	(1,-1,0,-5)
22.68	3.9214	100.0	(0,0,0,10)
23.66	3.7610	8.0	(1,1,-2,0)
23.70	3.7541	11.2	(1,-2,1,0)
23.73	3.7498	7.6	(2,-1,-1,0)
26.48	3.3655	7.4	(0,1,-1,-10)
26.51	3.3628	8.6	(1,0,-1,-10)
26.54	3.3584	7.4	(1,-1,0,10)
26.57	3.3551	7.4	(1,-1,0,-10)
26.58	3.3541	8.8	(1,0,-1,10)
26.58	3.3534	7.5	(0,1,-1,10)
27.39	3.2564	60.2	(0,2,-2,0)
27.42	3.2526	60.1	(2,0,-2,0)
27.47	3.2467	60.0	(2,-2,0,0)
32.93	2.7198	4.2	(1,1,-2,-10)

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Energy Properties

Formation Energy/atom

-2.00199

eV/atom

Energy/atom

-8.85702

eV/atom

Energy above Hull

0.1709

eV/atom

Uncorrected Energy

-7.2191

eV/atom

Volume/atom

16.80

Å³

c/a Ratio

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

22.2551

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.011620

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.684

Element Family

Metalloid-Nonmetal

Solute Fraction

0.316

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.7659

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

6.3680

J/mol·K

Ω Parameter

0.0000

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

51.812%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.7000

smaller = more stable mixing

VEC

4.368

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

0.000

kJ/mol; negative = exothermic mixing

Entropy Norm

0.6972

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.538

Family

O-rich Multi-Component

Matrix Element

O · 0.684

Related Tasks

Related computation task IDs (1)

aaaboebo

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-685308

Reference Citation

The crystal structure and related material properties of KW5O13 were obtained from the Materials Project database (MP-ID: mp-685308, 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…

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Raw CIF Data

# generated using pymatgen
data_KW5O13
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.49956663
_cell_length_b   7.50825299
_cell_length_c   39.21430644
_cell_angle_alpha   90.17074979
_cell_angle_beta   90.06077347
_cell_angle_gamma   119.84068593
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KW5O13
_chemical_formula_sum   'K6 W30 O78'
_cell_volume   1915.32025010
_cell_formula_units_Z   6
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  0.00003367  0.99530936  0.18889010  1.0
  K  K1  1  0.99963057  0.99972496  0.31379487  1.0
  K  K2  1  0.99848022  0.99639810  0.58262897  1.0
  K  K3  1  0.00012435  0.99869442  0.69791108  1.0
  K  K4  1  0.00025618  0.00070371  0.80409352  1.0
  K  K5  1  0.99948342  0.99985754  0.91632769  1.0
  W  W6  1  0.99729783  0.49870982  0.13659165  1.0
  W  W7  1  0.99965051  0.50140729  0.34549199  1.0
  W  W8  1  0.99729812  0.49601866  0.53678079  1.0
  W  W9  1  0.99959066  0.50014065  0.75302378  1.0
  W  W10  1  -0.00026204  0.50119811  0.94487621  1.0
  W  W11  1  0.49605053  0.00490579  0.05075962  1.0
  W  W12  1  0.50047705  0.99965200  0.25151559  1.0
  W  W13  1  0.49630478  0.00503159  0.45076841  1.0
  W  W14  1  0.50024095  0.99924362  0.65088866  1.0
  W  W15  1  0.49981898  0.00113948  0.85067890  1.0
  W  W16  1  0.50077264  0.99523724  0.15017546  1.0
  W  W17  1  0.50006446  0.00092419  0.35062516  1.0
  W  W18  1  0.49859177  0.99611278  0.55008014  1.0
  W  W19  1  0.49996093  0.99893719  0.75082200  1.0
  W  W20  1  0.50009834  0.00079900  0.95022150  1.0
  W  W21  1  0.49621686  0.49347317  0.15281172  1.0
  W  W22  1  0.49916520  0.50028709  0.34720681  1.0
  W  W23  1  0.49793472  0.49610853  0.55480573  1.0
  W  W24  1  0.49908925  0.49849607  0.75144544  1.0
  W  W25  1  0.49944825  0.50035269  0.94627260  1.0
  W  W26  1  0.50550043  0.50952559  0.04494906  1.0
  W  W27  1  0.50129514  0.50000209  0.25048410  1.0
  W  W28  1  0.50582275  0.51004514  0.44602529  1.0
  W  W29  1  0.50083353  0.49967030  0.65358072  1.0
  W  W30  1  0.50120524  0.50174632  0.84891534  1.0
  W  W31  1  0.00210855  0.49915088  0.06234826  1.0
  W  W32  1  0.00087145  0.49882781  0.25427345  1.0
  W  W33  1  0.00224117  0.49988322  0.46207548  1.0
  W  W34  1  0.00059224  0.49891303  0.65052484  1.0
  W  W35  1  0.00055604  0.49975844  0.85101775  1.0
  O  O36  1  0.21169388  0.78920094  0.14715386  1.0
  O  O37  1  0.20309836  0.78426807  0.34835170  1.0
  O  O38  1  0.18827230  0.77026617  0.54806656  1.0
  O  O39  1  0.21290215  0.79749273  0.75036387  1.0
  O  O40  1  0.20194808  0.78305229  0.94753967  1.0
  O  O41  1  0.20598718  0.77747508  0.05329261  1.0
  O  O42  1  0.21731807  0.79697352  0.24926199  1.0
  O  O43  1  0.20681129  0.77831970  0.45402180  1.0
  O  O44  1  0.20138321  0.78124179  0.65107453  1.0
  O  O45  1  0.21393461  0.79709842  0.84939760  1.0
  O  O46  1  0.23937239  0.43860065  0.06062221  1.0
  O  O47  1  0.20287660  0.41710739  0.25033162  1.0
  O  O48  1  0.23838857  0.43937173  0.46136937  1.0
  O  O49  1  0.21572548  0.41590809  0.64989181  1.0
  O  O50  1  0.20805374  0.42085864  0.84987449  1.0
  O  O51  1  0.49779819  0.99927684  0.09935713  1.0
  O  O52  1  0.50034476  0.00113855  0.29930571  1.0
  O  O53  1  0.49771381  0.99948418  0.50077912  1.0
  O  O54  1  0.50190292  0.99636314  0.19794989  1.0
  O  O55  1  0.49985967  0.00015349  0.70113362  1.0
  O  O56  1  0.49848437  0.00364574  0.40345089  1.0
  O  O57  1  0.50015915  0.99517511  0.59821668  1.0
  O  O58  1  0.50095184  0.00126915  0.89901480  1.0
  O  O59  1  0.49949900  0.99948161  0.79980662  1.0
  O  O60  1  0.22754816  0.42755501  0.14044047  1.0
  O  O61  1  0.21657237  0.42060004  0.34933651  1.0
  O  O62  1  0.22884344  0.43041442  0.54106423  1.0
  O  O63  1  0.20016164  0.41622296  0.75085750  1.0
  O  O64  1  0.21643415  0.41945132  0.94630027  1.0
  O  O65  1  0.57666508  0.78120661  0.14791653  1.0
  O  O66  1  0.57337489  0.78843103  0.35076184  1.0
  O  O67  1  0.58578500  0.77970653  0.54860664  1.0
  O  O68  1  0.57816903  0.78583896  0.75024700  1.0
  O  O69  1  0.57458082  0.78808366  0.94974148  1.0
  O  O70  1  0.57699497  0.78972994  0.05033917  1.0
  O  O71  1  0.57757848  0.78589837  0.24882073  1.0
  O  O72  1  0.57710344  0.79153078  0.45164802  1.0
  O  O73  1  0.57647128  0.78718280  0.65031883  1.0
  O  O74  1  0.57872134  0.78783073  0.84945925  1.0
  O  O75  1  0.49912397  0.50033091  0.99884756  1.0
  O  O76  1  0.50645541  0.50308706  0.19857360  1.0
  O  O77  1  0.49853126  0.49911928  0.30044684  1.0
  O  O78  1  0.50518105  0.50298358  0.60077039  1.0
  O  O79  1  0.49796977  0.49724806  0.70005859  1.0
  O  O80  1  0.49941752  0.50116589  0.40070443  1.0
  O  O81  1  0.50085851  0.50055700  0.80134383  1.0
  O  O82  1  0.50013074  0.50159766  0.89839931  1.0
  O  O83  1  0.41839767  0.20952660  0.14924529  1.0
  O  O84  1  0.42539665  0.21330215  0.35050733  1.0
  O  O85  1  0.40963277  0.21155732  0.55004570  1.0
  O  O86  1  0.42062789  0.21237713  0.75041179  1.0
  O  O87  1  0.42457004  0.21365687  0.94924988  1.0
  O  O88  1  0.42736903  0.22046174  0.05143982  1.0
  O  O89  1  0.42416979  0.21309165  0.24811376  1.0
  O  O90  1  0.42868888  0.22060147  0.45264015  1.0
  O  O91  1  0.42554819  0.21174341  0.64945773  1.0
  O  O92  1  0.42220276  0.21392791  0.84940827  1.0
  O  O93  1  0.79898736  0.58108465  0.25127897  1.0
  O  O94  1  0.76942906  0.56852264  0.05905013  1.0
  O  O95  1  0.77118712  0.57003219  0.45996483  1.0
  O  O96  1  0.78609686  0.58273956  0.65094073  1.0
  O  O97  1  0.79308595  0.57933586  0.85030531  1.0
  O  O98  1  0.49784582  0.00313979  0.00262885  1.0
  O  O99  1  0.76337436  0.56367570  0.13826521  1.0
  O  O100  1  0.78235948  0.58191251  0.34941544  1.0
  O  O101  1  0.76364376  0.55884682  0.53937731  1.0
  O  O102  1  0.79872206  0.58355820  0.75095354  1.0
  O  O103  1  0.78278552  0.58249715  0.94652092  1.0
  O  O104  1  0.78586329  0.20593596  0.14702376  1.0
  O  O105  1  0.79631804  0.21872897  0.34885758  1.0
  O  O106  1  0.80759953  0.22217417  0.54834231  1.0
  O  O107  1  0.78617948  0.20234465  0.75082635  1.0
  O  O108  1  0.79774579  0.21955505  0.94814340  1.0
  O  O109  1  0.79400487  0.22445344  0.05403110  1.0
  O  O110  1  0.78399362  0.20090497  0.24949787  1.0
  O  O111  1  0.79386344  0.22519068  0.45476372  1.0
  O  O112  1  0.79962937  0.21693558  0.65150908  1.0
  O  O113  1  0.78668485  0.20280375  0.84947006  1.0

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