Li11Nb12O36

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-676591 · Space group: P1 (#1)

Materials Project API

Basic Information

Formula

Li11Nb12O36

MP-ID

mp-676591

Elements

Sites

Density

4.3473

g/cm³

Volume

675.02

Å³

Cell a

5.2656

Cell b

5.5805

Cell c

26.0878

α Angle

92.67

β Angle

89.92

γ Angle

118.15

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
23.24	3.8282	100.0	(0,1,4)
23.25	3.8266	99.7	(1,-1,4)
23.27	3.8224	99.4	(1,0,-4)
32.18	2.7820	36.1	(0,1,-8)
32.18	2.7818	36.4	(1,1,0)
32.18	2.7814	36.4	(1,-2,0)
34.00	2.6371	22.0	(1,0,8)
34.04	2.6340	21.9	(1,-1,-8)
34.05	2.6328	22.0	(2,-1,0)
38.48	2.3394	7.0	(0,2,-4)
39.21	2.2974	3.8	(1,1,6)
39.22	2.2972	3.4	(1,-1,10)
39.24	2.2958	3.4	(1,-2,-6)
39.26	2.2948	3.8	(2,-2,2)
39.26	2.2948	3.8	(1,0,-10)
39.27	2.2941	3.5	(2,0,-2)
41.60	2.1710	11.2	(0,0,12)
41.61	2.1702	11.4	(2,0,4)
41.65	2.1684	11.3	(2,-2,-4)
47.50	1.9141	19.1	(0,2,8)
47.52	1.9133	18.9	(2,-2,8)
47.58	1.9112	18.8	(2,0,-8)
52.27	1.7501	13.8	(1,2,4)
52.28	1.7499	12.6	(1,-2,12)

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Energy Properties

Formation Energy/atom

-2.84102

eV/atom

Energy/atom

-8.27051

eV/atom

Energy above Hull

0.0422

eV/atom

Uncorrected Energy

-7.8513

eV/atom

Volume/atom

11.44

Å³

c/a Ratio

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

1.0011

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.001480

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.610

Element Family

Metalloid-Nonmetal

Solute Fraction

0.390

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.9385

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

7.8028

J/mol·K

Ω Parameter

4.5362

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

45.838%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

1.0598

smaller = more stable mixing

VEC

3.644

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-1.165

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8543

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.554

Family

O-rich Multi-Component

Matrix Element

O · 0.610

Related Tasks

Related computation task IDs (2)

aaacfkzr aaaegdvd

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-676591

Reference Citation

The crystal structure and related material properties of Li11Nb12O36 were obtained from the Materials Project database (MP-ID: mp-676591, 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_Li11Nb12O36
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.26560800
_cell_length_b   5.58054011
_cell_length_c   26.08784247
_cell_angle_alpha   92.66580577
_cell_angle_beta   89.92000107
_cell_angle_gamma   118.14633676
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li11Nb12O36
_chemical_formula_sum   'Li11 Nb12 O36'
_cell_volume   675.02186747
_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  0.37470300  0.75137100  0.95320400  1.0
  Li  Li1  1  0.70885500  0.41751200  0.78640100  1.0
  Li  Li2  1  0.97369200  0.94649400  0.87869100  1.0
  Li  Li3  1  0.04283200  0.08392400  0.61960400  1.0
  Li  Li4  1  0.30614500  0.61313600  0.71170000  1.0
  Li  Li5  1  0.37559500  0.74877200  0.45288400  1.0
  Li  Li6  1  0.63820600  0.27971400  0.54494700  1.0
  Li  Li7  1  0.97132000  0.94094900  0.37903100  1.0
  Li  Li8  1  0.96797000  0.93597300  0.12915800  1.0
  Li  Li9  1  0.30300200  0.60261600  0.21112500  1.0
  Li  Li10  1  0.63661000  0.27271200  0.04605000  1.0
  Nb  Nb11  1  0.01048400  0.02464000  0.99893000  1.0
  Nb  Nb12  1  0.34665500  0.69492400  0.83169200  1.0
  Nb  Nb13  1  0.67810600  0.35973300  0.91490800  1.0
  Nb  Nb14  1  0.68072900  0.36238200  0.66468300  1.0
  Nb  Nb15  1  0.01374700  0.02914000  0.74803100  1.0
  Nb  Nb16  1  0.01210700  0.02708500  0.49786300  1.0
  Nb  Nb17  1  0.34743000  0.69468900  0.58112600  1.0
  Nb  Nb18  1  0.35093200  0.69154100  0.33150800  1.0
  Nb  Nb19  1  0.68063000  0.35829500  0.41413000  1.0
  Nb  Nb20  1  0.68310100  0.35073700  0.16660800  1.0
  Nb  Nb21  1  0.00272300  0.01354600  0.25320200  1.0
  Nb  Nb22  1  0.34247400  0.67601600  0.08175100  1.0
  O  O23  1  0.61753800  0.98862000  0.87689800  1.0
  O  O24  1  0.78221000  0.19394400  0.97932200  1.0
  O  O25  1  0.24896300  0.11141200  0.93862800  1.0
  O  O26  1  0.07716000  0.54001500  0.89594900  1.0
  O  O27  1  0.54395100  0.45842000  0.85518200  1.0
  O  O28  1  0.95002600  0.65475600  0.71003000  1.0
  O  O29  1  0.71039100  0.66593100  0.95768900  1.0
  O  O30  1  0.11467800  0.86054600  0.81262200  1.0
  O  O31  1  0.58182500  0.77839200  0.77160800  1.0
  O  O32  1  0.41274900  0.20746500  0.72929600  1.0
  O  O33  1  0.87782000  0.12539800  0.68815800  1.0
  O  O34  1  0.28211100  0.32149800  0.54345400  1.0
  O  O35  1  0.04265700  0.33080700  0.79099600  1.0
  O  O36  1  0.44761100  0.52707300  0.64600000  1.0
  O  O37  1  0.91501600  0.44508900  0.60480500  1.0
  O  O38  1  0.74627600  0.87390700  0.56262300  1.0
  O  O39  1  0.21279400  0.79398000  0.52153200  1.0
  O  O40  1  0.61990300  0.99284200  0.37676900  1.0
  O  O41  1  0.37656900  0.99664800  0.62433900  1.0
  O  O42  1  0.78031700  0.19495300  0.47925600  1.0
  O  O43  1  0.24816000  0.11155600  0.43808900  1.0
  O  O44  1  0.07753300  0.54838300  0.39430700  1.0
  O  O45  1  0.53587700  0.47441600  0.35900600  1.0
  O  O46  1  0.95754800  0.66634200  0.20726900  1.0
  O  O47  1  0.71448800  0.66275300  0.45885100  1.0
  O  O48  1  0.11947200  0.87229400  0.31272200  1.0
  O  O49  1  0.57934100  0.79408800  0.26993100  1.0
  O  O50  1  0.38784300  0.19675900  0.22219000  1.0
  O  O51  1  0.87048300  0.12817700  0.18899700  1.0
  O  O52  1  0.29019900  0.33093700  0.04179100  1.0
  O  O53  1  0.07409700  0.33898200  0.29053400  1.0
  O  O54  1  0.47027000  0.54956600  0.14501600  1.0
  O  O55  1  0.91893600  0.46344000  0.10442300  1.0
  O  O56  1  0.74607900  0.87467200  0.06202500  1.0
  O  O57  1  0.21446600  0.79791400  0.02238100  1.0
  O  O58  1  0.38232800  0.00358900  0.12311800  1.0

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