Li2Nb4ZnO12

High-Entropy Materials HEA

MP-ID: mp-851516 · Space group: P1 (#1)

Materials Project API

Basic Information

Formula

Li2Nb4ZnO12

MP-ID

mp-851516

Elements

Sites

Density

4.7146

g/cm³

Volume

679.33

Å³

Cell a

11.8976

Cell b

7.7181

Cell c

7.6903

α Angle

93.73

β Angle

92.52

γ Angle

105.00

Space Group

Point Group

Crystal System

Triclinic

Bravais Lattice

Stability

Packing Fraction

X-ray Diffraction

Diffraction Pattern

Target / Radiation

X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å

Diffraction Peaks (Top 24)

2θ	d (Å)	I	hkl
7.71	11.4696	10.9	(1,0,0)
15.45	5.7348	100.0	(2,0,0)
17.27	5.1344	3.7	(0,1,1)
17.27	5.1337	2.9	(1,-1,-1)
20.47	4.3386	2.1	(1,1,1)
20.48	4.3373	2.3	(2,-1,-1)
23.27	3.8232	2.5	(3,0,0)
25.29	3.5217	1.4	(1,-2,1)
25.31	3.5193	30.9	(0,1,-2)
25.75	3.4602	1.5	(2,1,1)
25.76	3.4591	1.4	(3,-1,-1)
25.81	3.4522	1.5	(0,2,-1)
25.99	3.4289	2.3	(1,-1,2)
27.13	3.2870	1.4	(2,-2,1)
28.56	3.1251	1.1	(1,2,-1)
28.87	3.0925	25.6	(2,-1,2)
30.68	2.9145	28.5	(2,1,-2)
30.94	2.8906	7.1	(3,-2,1)
31.19	2.8674	41.0	(4,0,0)
32.17	2.7821	1.4	(4,-1,-1)
34.95	2.5672	19.6	(0,2,2)
34.96	2.5669	4.9	(2,-2,-2)
35.50	2.5285	19.2	(2,-3,0)
36.26	2.4773	11.7	(0,3,0)

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Energy Properties

Formation Energy/atom

0.06195

eV/atom

Energy/atom

-5.45691

eV/atom

Energy above Hull

2.8977

eV/atom

Uncorrected Energy

-5.0230

eV/atom

Volume/atom

11.92

Å³

c/a Ratio

0.6464

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

1.5446

μB

Mag. Ordering

FiM

Mag. Sites

Magnetization/Volume

0.002270

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.632

Element Family

Metalloid-Nonmetal

Solute Fraction

0.368

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0102

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.3989

J/mol·K

Ω Parameter

4.0207

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

45.396%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.9849

smaller = more stable mixing

VEC

4.316

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-1.458

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7287

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (2)

aaabwlqq aaabwqpc

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-851516

Reference Citation

The crystal structure and related material properties of Li2Nb4ZnO12 were obtained from the Materials Project database (MP-ID: mp-851516, 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

3D Crystal Structure Rendering

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Raw CIF Data

# generated using pymatgen
data_Li2Nb4ZnO12
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   11.89757100
_cell_length_b   7.71807036
_cell_length_c   7.69029245
_cell_angle_alpha   93.72579471
_cell_angle_beta   92.51589318
_cell_angle_gamma   104.99619880
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li2Nb4ZnO12
_chemical_formula_sum   'Li6 Nb12 Zn3 O36'
_cell_volume   679.32778512
_cell_formula_units_Z   3
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  0.78087100  0.47640100  0.95631600  1.0
  Li  Li1  1  0.78169000  0.81313500  0.61945200  1.0
  Li  Li2  1  0.28183300  0.81670200  0.13228800  1.0
  Li  Li3  1  0.78419200  0.14926400  0.79712700  1.0
  Li  Li4  1  0.78279000  0.48077600  0.46306100  1.0
  Li  Li5  1  0.78160400  0.14576900  0.29273900  1.0
  Nb  Nb6  1  0.51188000  0.67007600  0.84346800  1.0
  Nb  Nb7  1  0.99526500  0.66893800  0.82933000  1.0
  Nb  Nb8  1  0.49673500  0.33076000  0.66638200  1.0
  Nb  Nb9  1  0.50055800  0.66350500  0.34058600  1.0
  Nb  Nb10  1  0.99570500  0.33495100  0.66227200  1.0
  Nb  Nb11  1  0.99460800  0.66904800  0.32264000  1.0
  Nb  Nb12  1  0.50608700  0.00218700  0.50372800  1.0
  Nb  Nb13  1  0.50481300  0.33457300  0.17077600  1.0
  Nb  Nb14  1  0.99986400  0.00490900  0.49907300  1.0
  Nb  Nb15  1  0.00263700  0.33684000  0.16504000  1.0
  Nb  Nb16  1  0.49689000  0.99996000  0.99778300  1.0
  Nb  Nb17  1  0.99049200  0.99579600  0.99357100  1.0
  Zn  Zn18  1  0.27609900  0.48318700  0.95679500  1.0
  Zn  Zn19  1  0.27288300  0.81144500  0.62606000  1.0
  Zn  Zn20  1  0.27427200  0.14576700  0.28977700  1.0
  O  O21  1  0.41515600  0.96383100  0.74763700  1.0
  O  O22  1  0.91889200  0.84053500  0.87051800  1.0
  O  O23  1  0.23237100  0.72286400  0.81519800  1.0
  O  O24  1  0.73966300  0.63488300  0.89984700  1.0
  O  O25  1  0.73548000  0.97168600  0.56825000  1.0
  O  O26  1  0.04056000  0.51097200  0.84366900  1.0
  O  O27  1  0.04115700  0.84609100  0.50913600  1.0
  O  O28  1  0.54246800  0.38421100  0.96073200  1.0
  O  O29  1  0.54108300  0.72102000  0.62974600  1.0
  O  O30  1  0.42516600  0.51328900  0.74042200  1.0
  O  O31  1  0.42016900  0.84530000  0.38649000  1.0
  O  O32  1  0.91382400  0.30766600  0.92157400  1.0
  O  O33  1  0.91901700  0.63674500  0.58568200  1.0
  O  O34  1  0.92121700  0.98330900  0.25835400  1.0
  O  O35  1  0.23375400  0.31839500  0.73274200  1.0
  O  O36  1  0.23281700  0.65426500  0.40683000  1.0
  O  O37  1  0.23052900  0.97620300  0.07206400  1.0
  O  O38  1  0.73233500  0.05530200  0.98883500  1.0
  O  O39  1  0.73108800  0.39091900  0.65658900  1.0
  O  O40  1  0.73464300  0.71855300  0.33579300  1.0
  O  O41  1  0.02470000  0.05132100  0.79312900  1.0
  O  O42  1  0.02255600  0.38345300  0.45381900  1.0
  O  O43  1  0.04950600  0.71933200  0.12219800  1.0
  O  O44  1  0.54853100  0.17710400  0.66969200  1.0
  O  O45  1  0.54623500  0.50809000  0.33632000  1.0
  O  O46  1  0.52236500  0.84353900  0.00330500  1.0
  O  O47  1  0.41544400  0.29860000  0.41776900  1.0
  O  O48  1  0.41387400  0.63773300  0.08974600  1.0
  O  O49  1  0.91626800  0.17662100  0.55234200  1.0
  O  O50  1  0.91929500  0.51063700  0.21205400  1.0
  O  O51  1  0.23554700  0.05573200  0.47581100  1.0
  O  O52  1  0.23497500  0.38995200  0.13903400  1.0
  O  O53  1  0.73564400  0.30488600  0.23217200  1.0
  O  O54  1  0.04457700  0.17994000  0.17432500  1.0
  O  O55  1  0.54241300  0.05233100  0.29347900  1.0
  O  O56  1  0.42129500  0.17559100  0.06808100  1.0

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