K3LiNb6O15

High-Entropy Materials HEA

MP-ID: mp-773049 · Space group: Pc (#7)

Materials Project API

Basic Information

Formula

K3LiNb6O15

MP-ID

mp-773049

Elements

Sites

Density

4.4515

g/cm³

Volume

687.62

Å³

Cell a

12.9719

Cell b

4.0886

Cell c

12.9653

α Angle

89.66

β Angle

90.00

γ Angle

90.00

Space Group

Point Group

Crystal System

Monoclinic

Bravais Lattice

Monoclinic 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
6.81	12.9719	21.9	(1,0,0)
9.65	9.1701	19.3	(1,0,1)
13.65	6.4860	5.9	(2,0,0)
13.66	6.4826	18.6	(0,0,2)
15.27	5.8006	72.8	(2,0,1)
15.28	5.7988	63.0	(1,0,2)
19.36	4.5851	4.1	(2,0,2)
20.54	4.3240	3.6	(3,0,0)
21.67	4.1019	22.2	(3,0,1)
21.67	4.1001	20.8	(1,0,3)
21.74	4.0885	100.0	(0,1,0)
22.81	3.8994	5.1	(1,1,0)
23.79	3.7400	3.0	(1,1,1)
23.87	3.7283	5.0	(1,1,-1)
24.75	3.5972	21.6	(3,0,2)
24.76	3.5965	27.8	(2,0,3)
25.69	3.4674	2.7	(0,1,2)
25.76	3.4587	2.9	(2,1,0)
25.83	3.4489	8.9	(0,1,-2)
26.61	3.3498	10.7	(1,1,2)
26.64	3.3460	29.6	(2,1,1)
26.71	3.3376	2.0	(2,1,-1)
26.75	3.3331	11.6	(1,1,-2)
28.37	3.1461	62.2	(4,0,1)

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Energy Properties

Formation Energy/atom

-2.76232

eV/atom

Energy/atom

-8.36754

eV/atom

Energy above Hull

0.0857

eV/atom

Uncorrected Energy

-7.9553

eV/atom

Volume/atom

13.75

Å³

c/a Ratio

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.5716

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000830

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.600

Element Family

Metalloid-Nonmetal

Solute Fraction

0.400

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0322

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.5816

J/mol·K

Ω Parameter

21.8613

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

55.422%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

1.0716

smaller = more stable mixing

VEC

3.760

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-0.295

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7446

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (2)

aaabzija aaaegfca

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-773049

Reference Citation

The crystal structure and related material properties of K3LiNb6O15 were obtained from the Materials Project database (MP-ID: mp-773049, 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_K3LiNb6O15
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   12.97189800
_cell_length_b   4.08855000
_cell_length_c   12.96533281
_cell_angle_alpha   89.66034639
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   K3LiNb6O15
_chemical_formula_sum   'K6 Li2 Nb12 O30'
_cell_volume   687.62059631
_cell_formula_units_Z   2
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  0.24416400  0.53252100  0.00226100  1.0
  K  K1  1  0.41530100  0.52051300  0.32395200  1.0
  K  K2  1  0.58469900  0.52051300  0.82395200  1.0
  K  K3  1  0.75583600  0.53252100  0.50226100  1.0
  K  K4  1  0.93095000  0.51588800  0.17112900  1.0
  K  K5  1  0.06905000  0.51588800  0.67112900  1.0
  Li  Li6  1  0.88652400  0.50499000  0.86328200  1.0
  Li  Li7  1  0.11347600  0.50499000  0.36328200  1.0
  Nb  Nb8  1  0.24466000  0.01401700  0.49452100  1.0
  Nb  Nb9  1  0.32222900  0.02638300  0.79563400  1.0
  Nb  Nb10  1  0.37348500  0.36926800  0.62578400  1.0
  Nb  Nb11  1  0.45112100  0.02195600  0.07287400  1.0
  Nb  Nb12  1  0.54887900  0.02195600  0.57287400  1.0
  Nb  Nb13  1  0.62651500  0.36926800  0.12578400  1.0
  Nb  Nb14  1  0.67777100  0.02638300  0.29563400  1.0
  Nb  Nb15  1  0.75534000  0.01401700  0.99452100  1.0
  Nb  Nb16  1  0.82695500  0.02532900  0.70453500  1.0
  Nb  Nb17  1  0.95673000  0.02511100  0.42317600  1.0
  Nb  Nb18  1  0.04327000  0.02511100  0.92317600  1.0
  Nb  Nb19  1  0.17304500  0.02532900  0.20453500  1.0
  O  O20  1  0.25618600  0.52996200  0.50581900  1.0
  O  O21  1  0.24669600  0.03598800  0.65592300  1.0
  O  O22  1  0.31430600  0.02713400  0.14214000  1.0
  O  O23  1  0.33181200  0.54274100  0.78188400  1.0
  O  O24  1  0.38873000  0.04167100  0.93583700  1.0
  O  O25  1  0.40507800  0.03283500  0.50107200  1.0
  O  O26  1  0.46554700  0.04123900  0.71611300  1.0
  O  O27  1  0.46850900  0.53789900  0.08525400  1.0
  O  O28  1  0.53149100  0.53789900  0.58525400  1.0
  O  O29  1  0.53445300  0.04123900  0.21611300  1.0
  O  O30  1  0.59492200  0.03283500  0.00107200  1.0
  O  O31  1  0.61127000  0.04167100  0.43583700  1.0
  O  O32  1  0.66818800  0.54274100  0.28188400  1.0
  O  O33  1  0.68569400  0.02713400  0.64214000  1.0
  O  O34  1  0.75330400  0.03598800  0.15592300  1.0
  O  O35  1  0.74381400  0.52996200  0.00581900  1.0
  O  O36  1  0.75339100  0.03295600  0.84587900  1.0
  O  O37  1  0.81868500  0.03156200  0.36054400  1.0
  O  O38  1  0.83173200  0.52632000  0.71405900  1.0
  O  O39  1  0.89382600  0.02304900  0.56871700  1.0
  O  O40  1  0.90456500  0.03286600  0.99728900  1.0
  O  O41  1  0.95969700  0.02608800  0.79177500  1.0
  O  O42  1  0.96435800  0.52683800  0.42054600  1.0
  O  O43  1  0.03564200  0.52683800  0.92054600  1.0
  O  O44  1  0.04030300  0.02608800  0.29177500  1.0
  O  O45  1  0.09543500  0.03286600  0.49728900  1.0
  O  O46  1  0.10617400  0.02304900  0.06871700  1.0
  O  O47  1  0.16826800  0.52632000  0.21405900  1.0
  O  O48  1  0.18131500  0.03156200  0.86054400  1.0
  O  O49  1  0.24660900  0.03295600  0.34587900  1.0

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