Li13Nb14ZnO42

High-Entropy Materials HEA

MP-ID: mp-768142 · Space group: P1 (#1)

Materials Project API

Basic Information

Formula

Li13Nb14ZnO42

MP-ID

mp-768142

Elements

Sites

Density

4.5226

g/cm³

Volume

781.44

Å³

Cell a

9.0657

Cell b

9.2738

Cell c

9.8899

α Angle

103.61

β Angle

98.75

γ Angle

99.38

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
9.39	9.4208	1.5	(0,0,1)
10.03	8.8183	1.2	(0,1,0)
10.09	8.7663	1.2	(1,0,0)
23.31	3.8162	100.0	(2,-1,1)
23.33	3.8131	99.9	(1,2,-1)
23.33	3.8121	99.9	(1,-1,-2)
32.13	2.7859	45.9	(1,0,3)
32.13	2.7859	45.9	(1,-3,2)
32.14	2.7852	45.6	(2,1,-3)
34.27	2.6168	27.8	(3,1,0)
34.28	2.6161	27.7	(3,-2,-1)
34.30	2.6147	27.7	(0,3,1)
38.22	2.3547	10.1	(0,2,-4)
39.38	2.2879	3.5	(3,0,2)
39.39	2.2876	5.1	(3,-3,1)
39.40	2.2869	5.1	(3,2,-2)
39.41	2.2863	3.5	(3,-1,-3)
39.41	2.2861	3.6	(0,4,-1)
39.42	2.2859	5.2	(0,2,3)
41.87	2.1576	12.1	(4,0,-2)
41.88	2.1572	12.2	(2,2,2)
41.89	2.1568	12.2	(2,-4,0)
47.66	1.9081	21.8	(4,-2,2)
47.70	1.9066	21.8	(2,4,-2)

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Energy Properties

Formation Energy/atom

-2.85849

eV/atom

Energy/atom

-8.22004

eV/atom

Energy above Hull

0.0121

eV/atom

Uncorrected Energy

-7.8078

eV/atom

Volume/atom

11.16

Å³

c/a Ratio

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

1.0045

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.001290

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

1.0017

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.3284

J/mol·K

Ω Parameter

3.7110

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

45.479%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

1.0600

smaller = more stable mixing

VEC

3.757

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-1.519

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7226

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (2)

aaabzenn aaaedoyo

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-768142

Reference Citation

The crystal structure and related material properties of Li13Nb14ZnO42 were obtained from the Materials Project database (MP-ID: mp-768142, 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_Li13Nb14ZnO42
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.06565600
_cell_length_b   9.27378803
_cell_length_c   9.88988074
_cell_angle_alpha   103.60887673
_cell_angle_beta   98.74570848
_cell_angle_gamma   99.38205665
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li13Nb14ZnO42
_chemical_formula_sum   'Li13 Nb14 Zn1 O42'
_cell_volume   781.44164055
_cell_formula_units_Z   1
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
  Li  Li0  1  0.10317400  0.69187700  0.92623400  1.0
  Li  Li1  1  0.74595700  0.76392000  0.71173200  1.0
  Li  Li2  1  0.38799900  0.83394500  0.49683500  1.0
  Li  Li3  1  0.03132000  0.90563100  0.28272800  1.0
  Li  Li4  1  0.67441300  0.97645700  0.06886500  1.0
  Li  Li5  1  0.81753200  0.54842200  0.35412400  1.0
  Li  Li6  1  0.53077500  0.40627900  0.78326000  1.0
  Li  Li7  1  0.17433300  0.47673400  0.56873400  1.0
  Li  Li8  1  0.88876200  0.33404400  0.99768300  1.0
  Li  Li9  1  0.45981000  0.62046100  0.13968200  1.0
  Li  Li10  1  0.60358200  0.19127400  0.42577100  1.0
  Li  Li11  1  0.31599700  0.04838700  0.85472300  1.0
  Li  Li12  1  0.24532400  0.26230800  0.21129000  1.0
  Nb  Nb13  1  0.35614200  0.92772300  0.21483200  1.0
  Nb  Nb14  1  0.71088500  0.85414900  0.42834000  1.0
  Nb  Nb15  1  0.06987600  0.77877900  0.64392700  1.0
  Nb  Nb16  1  0.42870400  0.71471500  0.85877700  1.0
  Nb  Nb17  1  0.85414600  0.43170300  0.71995700  1.0
  Nb  Nb18  1  0.49824100  0.50008000  0.50107100  1.0
  Nb  Nb19  1  0.78539400  0.64154300  0.07295100  1.0
  Nb  Nb20  1  0.21884100  0.35790400  0.93295300  1.0
  Nb  Nb21  1  0.14296100  0.57193800  0.28663700  1.0
  Nb  Nb22  1  0.63962600  0.07175400  0.79207700  1.0
  Nb  Nb23  1  0.57252900  0.28622200  0.14760800  1.0
  Nb  Nb24  1  0.29014000  0.14165200  0.57277900  1.0
  Nb  Nb25  1  0.92825800  0.21520400  0.35756600  1.0
  Nb  Nb26  1  0.99949600  0.99942800  0.00137600  1.0
  Zn  Zn27  1  0.95986100  0.11935600  0.64194700  1.0
  O  O28  1  0.12755000  0.99702700  0.65285200  1.0
  O  O29  1  0.75849700  0.99027100  0.65008100  1.0
  O  O30  1  0.88165600  0.99492000  0.40365200  1.0
  O  O31  1  0.59555800  0.85198800  0.82896500  1.0
  O  O32  1  0.25435400  0.98787500  0.39758200  1.0
  O  O33  1  0.96816300  0.84529900  0.82667300  1.0
  O  O34  1  0.26692800  0.81393100  0.81093900  1.0
  O  O35  1  0.55208100  0.95632500  0.38274200  1.0
  O  O36  1  0.87358400  0.74174400  0.52537200  1.0
  O  O37  1  0.58793500  0.59850400  0.95361600  1.0
  O  O38  1  0.15892900  0.88381500  0.09646600  1.0
  O  O39  1  0.56034600  0.71137100  0.50948300  1.0
  O  O40  1  0.84572800  0.85263500  0.08061000  1.0
  O  O41  1  0.27285000  0.56699400  0.93740600  1.0
  O  O42  1  0.89845400  0.55823900  0.93242300  1.0
  O  O43  1  0.18385900  0.70280000  0.50481200  1.0
  O  O44  1  0.46889300  0.84463100  0.07645600  1.0
  O  O45  1  0.02455400  0.56772300  0.68627400  1.0
  O  O46  1  0.31048900  0.70951100  0.25908600  1.0
  O  O47  1  0.68199500  0.70143100  0.25434400  1.0
  O  O48  1  0.39745500  0.55874300  0.68374800  1.0
  O  O49  1  0.69439200  0.52869800  0.66761700  1.0
  O  O50  1  0.98011600  0.67025800  0.23949900  1.0
  O  O51  1  0.30156000  0.45535000  0.38184100  1.0
  O  O52  1  0.01616400  0.30873200  0.80901900  1.0
  O  O53  1  0.70231100  0.28054500  0.79197500  1.0
  O  O54  1  0.98785900  0.42470400  0.36616900  1.0
  O  O55  1  0.61146300  0.41712800  0.36246700  1.0
  O  O56  1  0.32533900  0.27407400  0.79099900  1.0
  O  O57  1  0.45384700  0.28195800  0.54450100  1.0
  O  O58  1  0.73815800  0.42424900  0.11575700  1.0
  O  O59  1  0.16661000  0.13784600  0.97341800  1.0
  O  O60  1  0.82747100  0.27211600  0.54181300  1.0
  O  O61  1  0.54070200  0.13156200  0.96829700  1.0
  O  O62  1  0.11065500  0.41652900  0.11205300  1.0
  O  O63  1  0.40854900  0.38453800  0.09595900  1.0
  O  O64  1  0.83755200  0.09909300  0.95320200  1.0
  O  O65  1  0.12302000  0.24056400  0.52652900  1.0
  O  O66  1  0.72978800  0.16929500  0.23831300  1.0
  O  O67  1  0.44288900  0.02660800  0.66713800  1.0
  O  O68  1  0.41679100  0.13803700  0.22281100  1.0
  O  O69  1  0.04055100  0.13126900  0.22011400  1.0

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