K5Na3Ta7NbO20

High-Entropy Materials HEA

MP-ID: mp-1100141 · Space group: P1 (#1)

Materials Project API

Basic Information

Formula

K5Na3Ta7NbO20

MP-ID

mp-1100141

Elements

Sites

144

Density

6.2202

g/cm³

Volume

2,075.88

Å³

Cell a

11.4998

Cell b

11.3888

Cell c

17.8309

α Angle

108.85

β Angle

109.03

γ Angle

89.75

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
5.58	15.8503	12.7	(0,0,1)
8.19	10.8019	1.3	(1,0,0)
11.16	7.9252	10.3	(0,0,2)
16.53	5.3635	4.5	(0,2,-2)
16.56	5.3544	5.0	(0,2,0)
16.78	5.2834	1.2	(0,0,3)
21.92	4.0548	100.0	(2,2,-2)
22.02	4.0373	99.1	(2,-2,0)
22.44	3.9626	92.2	(0,0,4)
22.93	3.8782	2.8	(0,2,-4)
22.99	3.8679	3.3	(0,2,2)
24.70	3.6044	1.1	(2,2,0)
27.68	3.2223	1.0	(2,2,-5)
27.78	3.2110	2.1	(2,2,1)
27.81	3.2082	1.3	(2,-2,3)
31.11	2.8749	72.2	(4,0,-2)
31.42	2.8472	66.3	(0,4,-2)
31.51	2.8392	62.7	(2,2,-6)
31.63	2.8289	61.2	(2,2,2)
31.64	2.8282	61.7	(2,-2,4)
31.64	2.8278	62.1	(2,-2,-4)
32.28	2.7729	1.4	(0,2,-6)
32.36	2.7667	1.4	(0,2,4)
35.56	2.5247	1.3	(2,4,-4)

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Energy Properties

Formation Energy/atom

-2.65001

eV/atom

Energy/atom

-8.25588

eV/atom

Energy above Hull

0.1921

eV/atom

Uncorrected Energy

-7.8742

eV/atom

Volume/atom

14.42

Å³

c/a Ratio

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

2.5107

μB

Mag. Ordering

FiM

Mag. Sites

Magnetization/Volume

0.001210

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

1.2258

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

10.1910

J/mol·K

Ω Parameter

4.4031

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

55.378%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

1.1408

smaller = more stable mixing

VEC

3.556

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

1.908

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7616

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaackpnd

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1100141

Reference Citation

The crystal structure and related material properties of K5Na3Ta7NbO20 were obtained from the Materials Project database (MP-ID: mp-1100141, 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_K5Na3Ta7NbO20
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   11.49984411
_cell_length_b   11.38876890
_cell_length_c   17.83087441
_cell_angle_alpha   108.85220533
_cell_angle_beta   109.02935433
_cell_angle_gamma   89.75201714
_symmetry_Int_Tables_number   1
_chemical_formula_structural   K5Na3Ta7NbO20
_chemical_formula_sum   'K20 Na12 Ta28 Nb4 O80'
_cell_volume   2075.87874411
_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  0.30833600  0.06486100  0.12115900  1.0
  K  K1  1  0.30594300  0.56582900  0.12300300  1.0
  K  K2  1  0.81058400  0.05846400  0.12149500  1.0
  K  K3  1  0.80385100  0.55487200  0.11967200  1.0
  K  K4  1  0.81372200  0.56791300  0.62518100  1.0
  K  K5  1  0.19197200  0.94491400  0.38112600  1.0
  K  K6  1  0.18582200  0.93081200  0.87203300  1.0
  K  K7  1  0.68975400  0.43824900  0.38045000  1.0
  K  K8  1  0.67568900  0.42955300  0.87265700  1.0
  K  K9  1  0.68914600  0.93643300  0.37767900  1.0
  K  K10  1  0.68813300  0.93245300  0.88775700  1.0
  K  K11  1  0.05489500  0.31337000  0.12115100  1.0
  K  K12  1  0.06150400  0.81279900  0.11995700  1.0
  K  K13  1  0.55865800  0.30884300  0.12222900  1.0
  K  K14  1  0.56086500  0.80805900  0.12234600  1.0
  K  K15  1  0.43771800  0.19344600  0.38014500  1.0
  K  K16  1  0.43441200  0.69442100  0.37723600  1.0
  K  K17  1  0.44194600  0.70081200  0.87799400  1.0
  K  K18  1  0.93727400  0.68728900  0.38172200  1.0
  K  K19  1  0.93759400  0.69214200  0.87555800  1.0
  Na  Na20  1  0.29442400  0.06986900  0.60688200  1.0
  Na  Na21  1  0.31308500  0.57031500  0.61423500  1.0
  Na  Na22  1  0.80477600  0.06867500  0.61113500  1.0
  Na  Na23  1  0.18826400  0.43704200  0.38463800  1.0
  Na  Na24  1  0.18874300  0.43346900  0.89416600  1.0
  Na  Na25  1  0.04265400  0.28864900  0.60486400  1.0
  Na  Na26  1  0.06348400  0.80308500  0.61345300  1.0
  Na  Na27  1  0.55680600  0.30456600  0.61220000  1.0
  Na  Na28  1  0.54707800  0.78858500  0.60447000  1.0
  Na  Na29  1  0.43792100  0.20672100  0.89451000  1.0
  Na  Na30  1  0.94465500  0.19834700  0.38463700  1.0
  Na  Na31  1  0.94045000  0.20490600  0.88919900  1.0
  Ta  Ta32  1  0.99684800  0.00162600  0.99961500  1.0
  Ta  Ta33  1  0.99898000  0.00204500  0.50057200  1.0
  Ta  Ta34  1  0.99523800  0.50004200  0.99816800  1.0
  Ta  Ta35  1  0.00380600  0.50379000  0.50722800  1.0
  Ta  Ta36  1  0.49632600  0.99984100  0.99838500  1.0
  Ta  Ta37  1  0.50005300  0.00294500  0.50306100  1.0
  Ta  Ta38  1  0.49455900  0.49910200  0.99731800  1.0
  Ta  Ta39  1  0.49968500  0.50230600  0.50110600  1.0
  Ta  Ta40  1  0.24634900  0.25104100  0.99948600  1.0
  Ta  Ta41  1  0.25091700  0.25631600  0.50498900  1.0
  Ta  Ta42  1  0.24565800  0.74705300  0.99507400  1.0
  Ta  Ta43  1  0.25058800  0.75275200  0.50262600  1.0
  Ta  Ta44  1  0.74675400  0.24856500  0.00054500  1.0
  Ta  Ta45  1  0.75032800  0.25167500  0.50106000  1.0
  Ta  Ta46  1  0.74764200  0.74672700  0.99911800  1.0
  Ta  Ta47  1  0.74975700  0.75328800  0.50231500  1.0
  Ta  Ta48  1  0.11951000  0.12946700  0.25308900  1.0
  Ta  Ta49  1  0.09913900  0.10923500  0.74823300  1.0
  Ta  Ta50  1  0.10281100  0.62547100  0.25104300  1.0
  Ta  Ta51  1  0.64088600  0.11154100  0.25086200  1.0
  Ta  Ta52  1  0.58801600  0.07638800  0.74808300  1.0
  Ta  Ta53  1  0.62348800  0.60612900  0.25005600  1.0
  Ta  Ta54  1  0.35768800  0.39201500  0.25140000  1.0
  Ta  Ta55  1  0.37292300  0.89590700  0.24943700  1.0
  Ta  Ta56  1  0.87873700  0.37442500  0.25477300  1.0
  Ta  Ta57  1  0.87364700  0.38238600  0.74872400  1.0
  Ta  Ta58  1  0.89299100  0.87429700  0.25067300  1.0
  Ta  Ta59  1  0.84383300  0.89944400  0.74841600  1.0
  Nb  Nb60  1  0.14917300  0.56489500  0.74925700  1.0
  Nb  Nb61  1  0.61858200  0.61165700  0.74792500  1.0
  Nb  Nb62  1  0.34353000  0.41152300  0.74891600  1.0
  Nb  Nb63  1  0.38628700  0.92442500  0.74821600  1.0
  O  O64  1  0.12027100  0.12625000  0.49721100  1.0
  O  O65  1  0.11726100  0.12351300  0.99201000  1.0
  O  O66  1  0.12794700  0.62785400  0.50335600  1.0
  O  O67  1  0.12031000  0.62148500  0.99497000  1.0
  O  O68  1  0.62519500  0.12741600  0.50392200  1.0
  O  O69  1  0.61947800  0.12567600  0.99771100  1.0
  O  O70  1  0.62236000  0.62748900  0.49809700  1.0
  O  O71  1  0.62034800  0.62259500  0.99716800  1.0
  O  O72  1  0.12137100  0.37561000  0.99984900  1.0
  O  O73  1  0.12682700  0.38016800  0.50742200  1.0
  O  O74  1  0.12169100  0.87525200  0.99648900  1.0
  O  O75  1  0.13030800  0.88426100  0.51343300  1.0
  O  O76  1  0.61744800  0.37079000  0.99607100  1.0
  O  O77  1  0.62547200  0.37739700  0.50572600  1.0
  O  O78  1  0.62311800  0.87602900  0.00289600  1.0
  O  O79  1  0.62678000  0.88120000  0.50721800  1.0
  O  O80  1  0.37511800  0.12948400  0.50402500  1.0
  O  O81  1  0.36911100  0.12510100  0.99492800  1.0
  O  O82  1  0.36959700  0.62357700  0.49571000  1.0
  O  O83  1  0.36885900  0.62303200  0.99806200  1.0
  O  O84  1  0.87163500  0.12334200  0.49308300  1.0
  O  O85  1  0.87019500  0.12415000  0.99635800  1.0
  O  O86  1  0.87780200  0.62940500  0.50352200  1.0
  O  O87  1  0.87119700  0.62166000  0.99759500  1.0
  O  O88  1  0.37009000  0.37501400  0.99960300  1.0
  O  O89  1  0.37630400  0.38169400  0.50896900  1.0
  O  O90  1  0.37296900  0.87621300  0.99909700  1.0
  O  O91  1  0.37731500  0.87970800  0.50544000  1.0
  O  O92  1  0.86944000  0.37097400  0.99708700  1.0
  O  O93  1  0.87916400  0.37697800  0.50583200  1.0
  O  O94  1  0.87596200  0.87602800  0.00300400  1.0
  O  O95  1  0.87895400  0.88241000  0.50890000  1.0
  O  O96  1  0.06216000  0.07338300  0.12712700  1.0
  O  O97  1  0.05817200  0.09262700  0.63032500  1.0
  O  O98  1  0.05809400  0.57159700  0.12836800  1.0
  O  O99  1  0.07348800  0.57621600  0.63405600  1.0
  O  O100  1  0.56384300  0.07068600  0.12841600  1.0
  O  O101  1  0.56091000  0.07614600  0.63483700  1.0
  O  O102  1  0.56047600  0.56646700  0.12739100  1.0
  O  O103  1  0.56089800  0.57907800  0.62492900  1.0
  O  O104  1  0.43157000  0.42845500  0.37235600  1.0
  O  O105  1  0.42417800  0.43294200  0.87069500  1.0
  O  O106  1  0.43642900  0.93730200  0.37559300  1.0
  O  O107  1  0.43840000  0.94190600  0.86993700  1.0
  O  O108  1  0.94054400  0.42817400  0.37656700  1.0
  O  O109  1  0.93211400  0.42692300  0.87187500  1.0
  O  O110  1  0.94061600  0.92405400  0.37518300  1.0
  O  O111  1  0.92076800  0.93783300  0.86920700  1.0
  O  O112  1  0.30710100  0.31005800  0.12638100  1.0
  O  O113  1  0.30471700  0.30355900  0.62948700  1.0
  O  O114  1  0.31101600  0.81318700  0.12736200  1.0
  O  O115  1  0.32743000  0.81123800  0.63037700  1.0
  O  O116  1  0.81058300  0.30592600  0.12590900  1.0
  O  O117  1  0.82098800  0.29914400  0.62539500  1.0
  O  O118  1  0.81620400  0.80349400  0.12979200  1.0
  O  O119  1  0.80967300  0.81322700  0.62910500  1.0
  O  O120  1  0.18466800  0.20317000  0.37576200  1.0
  O  O121  1  0.18076600  0.20282000  0.86714700  1.0
  O  O122  1  0.17948900  0.70027400  0.37488700  1.0
  O  O123  1  0.18992100  0.68450100  0.86748000  1.0
  O  O124  1  0.68435700  0.19478300  0.37285000  1.0
  O  O125  1  0.67534900  0.17498500  0.86419300  1.0
  O  O126  1  0.68630700  0.69307000  0.37404600  1.0
  O  O127  1  0.68880100  0.68757000  0.87413900  1.0
  O  O128  1  0.50195900  0.00585300  0.25181100  1.0
  O  O129  1  0.42247200  0.10443600  0.74905000  1.0
  O  O130  1  0.49795100  0.49338700  0.25072500  1.0
  O  O131  1  0.48091200  0.50852400  0.74552800  1.0
  O  O132  1  0.00078600  0.00583900  0.25302900  1.0
  O  O133  1  0.99461200  0.98380700  0.74824000  1.0
  O  O134  1  0.99473400  0.49867100  0.25188900  1.0
  O  O135  1  0.97897800  0.50803900  0.75029500  1.0
  O  O136  1  0.23776900  0.50327900  0.25349800  1.0
  O  O137  1  0.16997100  0.38832100  0.74843500  1.0
  O  O138  1  0.24658800  0.00612000  0.25250600  1.0
  O  O139  1  0.22296600  0.99644700  0.74216700  1.0
  O  O140  1  0.74962900  0.49523900  0.25102000  1.0
  O  O141  1  0.72010400  0.45164800  0.73956400  1.0
  O  O142  1  0.76075200  0.00015800  0.25402600  1.0
  O  O143  1  0.67700500  0.92559800  0.73758000  1.0

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