K5Na3Ta4Nb4O20

High-Entropy Materials HEA

MP-ID: mp-1099857 · Space group: P1 (#1)

Materials Project API

Basic Information

Formula

K5Na3Ta4Nb4O20

MP-ID

mp-1099857

Elements

Sites

144

Density

5.3661

g/cm³

Volume

2,079.36

Å³

Cell a

11.4511

Cell b

11.4639

Cell c

17.8088

α Angle

108.93

β Angle

108.76

γ Angle

90.07

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
11.17	7.9200	95.7	(0,0,2)
16.43	5.3955	6.5	(0,2,-2)
16.46	5.3842	7.3	(0,2,0)
21.93	4.0533	100.0	(2,-2,0)
21.96	4.0483	99.6	(2,2,-2)
22.45	3.9600	94.2	(0,0,4)
22.86	3.8898	4.2	(0,2,-4)
22.94	3.8771	5.2	(0,2,2)
24.65	3.6111	12.2	(2,-2,2)
24.67	3.6086	12.0	(2,2,-4)
24.69	3.6054	12.0	(2,-2,-2)
24.73	3.6008	12.2	(2,2,0)
27.72	3.2182	1.2	(2,-2,3)
27.81	3.2085	1.5	(2,2,1)
31.21	2.8660	75.3	(0,4,-2)
31.24	2.8628	87.3	(4,0,-2)
31.55	2.8353	68.5	(2,-2,4)
31.56	2.8347	69.0	(2,2,-6)
31.62	2.8298	69.3	(2,-2,-4)
31.65	2.8270	67.5	(2,2,2)
32.24	2.7766	2.2	(0,2,-6)
32.33	2.7688	2.3	(0,2,4)
33.21	2.6978	6.3	(0,4,-4)
33.27	2.6927	3.7	(4,0,-4)

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Energy Properties

Formation Energy/atom

-2.61833

eV/atom

Energy/atom

-8.07706

eV/atom

Energy above Hull

0.1932

eV/atom

Uncorrected Energy

-7.6954

eV/atom

Volume/atom

14.44

Å³

c/a Ratio

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

6.5255

μB

Mag. Ordering

FiM

Mag. Sites

Magnetization/Volume

0.003140

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.556

Element Family

Metalloid-Nonmetal

Solute Fraction

0.444

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.2961

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

10.7756

J/mol·K

Ω Parameter

4.5348

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

55.378%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

1.1343

smaller = more stable mixing

VEC

3.556

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

1.852

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8053

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaackpbp

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1099857

Reference Citation

The crystal structure and related material properties of K5Na3Ta4Nb4O20 were obtained from the Materials Project database (MP-ID: mp-1099857, 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_K5Na3Ta4Nb4O20
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   11.45106560
_cell_length_b   11.46385332
_cell_length_c   17.80882326
_cell_angle_alpha   108.92842657
_cell_angle_beta   108.75797153
_cell_angle_gamma   90.07088528
_symmetry_Int_Tables_number   1
_chemical_formula_structural   K5Na3Ta4Nb4O20
_chemical_formula_sum   'K20 Na12 Ta16 Nb16 O80'
_cell_volume   2079.35653087
_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  0.30807100  0.06127200  0.12187200  1.0
  K  K1  1  0.31333200  0.56265500  0.11879600  1.0
  K  K2  1  0.80775700  0.05643500  0.12023800  1.0
  K  K3  1  0.81130700  0.55582300  0.12207200  1.0
  K  K4  1  0.81297200  0.57254000  0.62961700  1.0
  K  K5  1  0.18932100  0.93938500  0.37897900  1.0
  K  K6  1  0.19027500  0.92853000  0.87652200  1.0
  K  K7  1  0.69178800  0.44402900  0.38186000  1.0
  K  K8  1  0.68434400  0.42677400  0.87716200  1.0
  K  K9  1  0.68794500  0.94090100  0.37897100  1.0
  K  K10  1  0.68794800  0.92208700  0.87453300  1.0
  K  K11  1  0.05126900  0.30327100  0.11739400  1.0
  K  K12  1  0.05890400  0.80941800  0.12118200  1.0
  K  K13  1  0.55793700  0.31381800  0.12275000  1.0
  K  K14  1  0.55745600  0.81158700  0.12149000  1.0
  K  K15  1  0.43871400  0.19156900  0.37900500  1.0
  K  K16  1  0.44881000  0.69566300  0.38396600  1.0
  K  K17  1  0.44159500  0.70463400  0.88855000  1.0
  K  K18  1  0.94456600  0.68493100  0.37992700  1.0
  K  K19  1  0.93137700  0.68942900  0.87203000  1.0
  Na  Na20  1  0.29563300  0.07661600  0.60498300  1.0
  Na  Na21  1  0.30275400  0.56994200  0.60378400  1.0
  Na  Na22  1  0.79897100  0.06512800  0.59929500  1.0
  Na  Na23  1  0.19117100  0.44018600  0.39338100  1.0
  Na  Na24  1  0.19516700  0.42882700  0.89397600  1.0
  Na  Na25  1  0.04992500  0.28279000  0.60508400  1.0
  Na  Na26  1  0.05946300  0.79671100  0.61126100  1.0
  Na  Na27  1  0.55241500  0.29504300  0.60776000  1.0
  Na  Na28  1  0.55710000  0.79234000  0.61292400  1.0
  Na  Na29  1  0.43969500  0.21177500  0.89532900  1.0
  Na  Na30  1  0.94321400  0.19651100  0.38490000  1.0
  Na  Na31  1  0.94483000  0.21170500  0.89943200  1.0
  Ta  Ta32  1  0.99731000  0.99760900  0.99807200  1.0
  Ta  Ta33  1  0.00207600  0.00041600  0.50166400  1.0
  Ta  Ta34  1  0.99827800  0.49716300  0.99861700  1.0
  Ta  Ta35  1  0.00583000  0.50385000  0.50694800  1.0
  Ta  Ta36  1  0.49911900  0.00046900  0.00003900  1.0
  Ta  Ta37  1  0.50209100  0.00400000  0.50416800  1.0
  Ta  Ta38  1  0.49726200  0.49950500  0.99784000  1.0
  Ta  Ta39  1  0.50458600  0.50236700  0.50386000  1.0
  Ta  Ta40  1  0.24720200  0.24783400  0.99910200  1.0
  Ta  Ta41  1  0.25186000  0.25585000  0.50351800  1.0
  Ta  Ta42  1  0.24597200  0.74641600  0.99643200  1.0
  Ta  Ta43  1  0.25548900  0.75230700  0.50271500  1.0
  Ta  Ta44  1  0.74557500  0.24639300  0.99871600  1.0
  Ta  Ta45  1  0.75374100  0.25157400  0.50162300  1.0
  Ta  Ta46  1  0.74755800  0.74610700  0.99889600  1.0
  Ta  Ta47  1  0.75627300  0.75467000  0.50528100  1.0
  Nb  Nb48  1  0.11478100  0.11881400  0.25243100  1.0
  Nb  Nb49  1  0.08441700  0.09166000  0.74716500  1.0
  Nb  Nb50  1  0.13300900  0.59700100  0.25139200  1.0
  Nb  Nb51  1  0.14594700  0.56168000  0.74913700  1.0
  Nb  Nb52  1  0.62834800  0.11540400  0.25134500  1.0
  Nb  Nb53  1  0.58126600  0.08780500  0.74636000  1.0
  Nb  Nb54  1  0.62819500  0.61856800  0.25152700  1.0
  Nb  Nb55  1  0.59046500  0.57983700  0.74630300  1.0
  Nb  Nb56  1  0.36829900  0.39712100  0.25294900  1.0
  Nb  Nb57  1  0.34771700  0.42333400  0.74707400  1.0
  Nb  Nb58  1  0.37029000  0.88749900  0.25024000  1.0
  Nb  Nb59  1  0.37224400  0.92953400  0.74574200  1.0
  Nb  Nb60  1  0.87396500  0.38143700  0.25385100  1.0
  Nb  Nb61  1  0.87113800  0.38432600  0.74828900  1.0
  Nb  Nb62  1  0.87305500  0.88041300  0.25106000  1.0
  Nb  Nb63  1  0.87439900  0.94024500  0.74754100  1.0
  O  O64  1  0.12493100  0.12714200  0.50118000  1.0
  O  O65  1  0.11718800  0.11994600  0.99105000  1.0
  O  O66  1  0.13183400  0.62873000  0.50507200  1.0
  O  O67  1  0.11807400  0.61490200  0.98771300  1.0
  O  O68  1  0.62675900  0.12734400  0.50243400  1.0
  O  O69  1  0.61544700  0.11943400  0.98893900  1.0
  O  O70  1  0.63083900  0.63231600  0.50856600  1.0
  O  O71  1  0.62078700  0.61987000  0.99504200  1.0
  O  O72  1  0.12195800  0.36994600  0.99670300  1.0
  O  O73  1  0.13315100  0.38427200  0.51341700  1.0
  O  O74  1  0.11899800  0.86998400  0.99354100  1.0
  O  O75  1  0.13703800  0.88364300  0.51657400  1.0
  O  O76  1  0.61749500  0.36860600  0.99420900  1.0
  O  O77  1  0.63303500  0.38068600  0.51397600  1.0
  O  O78  1  0.62375500  0.87432200  0.99918000  1.0
  O  O79  1  0.63608400  0.88692400  0.51859700  1.0
  O  O80  1  0.37532400  0.12844100  0.50267300  1.0
  O  O81  1  0.36915700  0.12223800  0.99075400  1.0
  O  O82  1  0.37716300  0.62487300  0.50160400  1.0
  O  O83  1  0.36762900  0.61935200  0.99286000  1.0
  O  O84  1  0.87637300  0.12362100  0.49541600  1.0
  O  O85  1  0.86673200  0.11689900  0.98633400  1.0
  O  O86  1  0.88277400  0.63077500  0.50738500  1.0
  O  O87  1  0.87234100  0.61755100  0.99338300  1.0
  O  O88  1  0.36814800  0.37044500  0.99343100  1.0
  O  O89  1  0.37972800  0.38107800  0.50956600  1.0
  O  O90  1  0.37206900  0.87608300  0.99807700  1.0
  O  O91  1  0.38416500  0.88312000  0.51428600  1.0
  O  O92  1  0.87128100  0.36986300  0.99791600  1.0
  O  O93  1  0.88656100  0.38139700  0.51536600  1.0
  O  O94  1  0.87076400  0.86874900  0.99342300  1.0
  O  O95  1  0.88328600  0.88398000  0.51365000  1.0
  O  O96  1  0.05450800  0.06372700  0.11940900  1.0
  O  O97  1  0.05953200  0.09055700  0.63431700  1.0
  O  O98  1  0.06897300  0.55945300  0.12476500  1.0
  O  O99  1  0.08647800  0.58745100  0.64023800  1.0
  O  O100  1  0.56109900  0.06778500  0.12194300  1.0
  O  O101  1  0.56205700  0.09842600  0.63705000  1.0
  O  O102  1  0.55905200  0.56417600  0.12103000  1.0
  O  O103  1  0.56073200  0.58024800  0.63268500  1.0
  O  O104  1  0.44644400  0.43617600  0.37991300  1.0
  O  O105  1  0.42830500  0.43252600  0.86431300  1.0
  O  O106  1  0.44036000  0.93431800  0.38143500  1.0
  O  O107  1  0.43374800  0.92264300  0.85725200  1.0
  O  O108  1  0.94414500  0.43259000  0.38295500  1.0
  O  O109  1  0.93447500  0.40607500  0.86807600  1.0
  O  O110  1  0.94218700  0.92475600  0.37946900  1.0
  O  O111  1  0.93510200  0.92080700  0.85547700  1.0
  O  O112  1  0.30671800  0.31056600  0.12364900  1.0
  O  O113  1  0.31254500  0.30477400  0.63301900  1.0
  O  O114  1  0.30538800  0.80592700  0.12007600  1.0
  O  O115  1  0.33771200  0.79961400  0.63942100  1.0
  O  O116  1  0.80608500  0.30070800  0.12073500  1.0
  O  O117  1  0.82562900  0.28163300  0.63094500  1.0
  O  O118  1  0.81069300  0.80256600  0.12229800  1.0
  O  O119  1  0.84186800  0.81049800  0.64218700  1.0
  O  O120  1  0.18342100  0.20589800  0.37967900  1.0
  O  O121  1  0.17500500  0.18863500  0.86328800  1.0
  O  O122  1  0.19466800  0.69406000  0.37976900  1.0
  O  O123  1  0.19283900  0.68671100  0.86217400  1.0
  O  O124  1  0.69136800  0.19961900  0.37899000  1.0
  O  O125  1  0.67396600  0.18465200  0.86136500  1.0
  O  O126  1  0.69365100  0.69986200  0.38350900  1.0
  O  O127  1  0.67052000  0.67643600  0.86560600  1.0
  O  O128  1  0.49623300  0.00669700  0.25017000  1.0
  O  O129  1  0.40771400  0.10236300  0.74764500  1.0
  O  O130  1  0.49861700  0.50520900  0.25198000  1.0
  O  O131  1  0.41371700  0.57811000  0.73699900  1.0
  O  O132  1  0.99589100  0.99925400  0.25176100  1.0
  O  O133  1  0.91046500  0.11431700  0.74872300  1.0
  O  O134  1  0.99291100  0.49501900  0.24955200  1.0
  O  O135  1  0.97796600  0.51383500  0.74938200  1.0
  O  O136  1  0.21272400  0.43805500  0.26551600  1.0
  O  O137  1  0.17159900  0.38802600  0.74824800  1.0
  O  O138  1  0.24609200  0.00561700  0.25212700  1.0
  O  O139  1  0.19689800  0.95701600  0.73635600  1.0
  O  O140  1  0.74650700  0.49444400  0.25279300  1.0
  O  O141  1  0.73030000  0.47726100  0.74216800  1.0
  O  O142  1  0.75316600  0.00220100  0.25265300  1.0
  O  O143  1  0.69727400  0.95864100  0.73565600  1.0

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