Li4Ti2Ni3Sb3O16

High-Entropy Materials HEA

MP-ID: mp-850289 · Space group: Cm (#8)

Materials Project API

Basic Information

Formula

Li4Ti2Ni3Sb3O16

MP-ID

mp-850289

Elements

Sites

Density

4.8689

g/cm³

Volume

628.11

Å³

Cell a

6.1311

Cell b

9.7129

Cell c

10.5478

α Angle

90.44

β Angle

90.00

γ Angle

90.00

Space Group

Point Group

Crystal System

Monoclinic

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
9.11	9.7126	4.2	(0,1,0)
16.73	5.3006	1.5	(1,0,-1)
16.73	5.3006	1.5	(1,0,1)
16.81	5.2738	11.4	(0,0,2)
18.27	4.8563	100.0	(0,2,0)
19.04	4.6604	18.4	(1,-1,1)
19.04	4.6604	18.4	(1,1,-1)
19.09	4.6496	29.8	(0,1,-2)
19.11	4.6453	11.6	(1,-1,-1)
19.11	4.6453	11.6	(1,1,1)
19.21	4.6197	7.9	(0,1,2)
24.82	3.5876	5.7	(1,-2,1)
24.82	3.5876	5.7	(1,2,-1)
24.83	3.5862	8.4	(0,2,-2)
24.91	3.5739	3.4	(1,-2,-1)
24.91	3.5738	3.4	(1,2,1)
25.02	3.5588	9.4	(0,2,2)
27.55	3.2375	1.2	(0,3,0)
30.58	2.9234	3.9	(2,-1,0)
30.58	2.9234	3.9	(2,1,0)
32.34	2.7686	3.7	(0,3,-2)
32.35	2.7677	3.7	(1,-3,1)
32.35	2.7677	3.7	(1,3,-1)
32.46	2.7582	6.5	(1,-3,-1)

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Energy Properties

Formation Energy/atom

-2.18446

eV/atom

Energy/atom

-6.91023

eV/atom

Energy above Hull

0.0658

eV/atom

Uncorrected Energy

-6.2454

eV/atom

Volume/atom

11.22

Å³

c/a Ratio

1.7204

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.0000

μB

Mag. Ordering

AFM

Mag. Sites

Magnetization/Volume

0.000000

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.571

Element Family

Metalloid-Nonmetal

Solute Fraction

0.429

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.2649

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

10.5164

J/mol·K

Ω Parameter

0.1417

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

43.447%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.9696

smaller = more stable mixing

VEC

4.321

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-38.346

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7859

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (2)

aaabzjpx aaadqnwl

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-850289

Reference Citation

The crystal structure and related material properties of Li4Ti2Ni3Sb3O16 were obtained from the Materials Project database (MP-ID: mp-850289, 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_Li4Ti2Ni3Sb3O16
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.13110629
_cell_length_b   9.71285220
_cell_length_c   10.54780711
_cell_angle_alpha   90.44063254
_cell_angle_beta   90.00009656
_cell_angle_gamma   90.00024389
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li4Ti2Ni3Sb3O16
_chemical_formula_sum   'Li8 Ti4 Ni6 Sb6 O32'
_cell_volume   628.10892115
_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
  Li  Li0  1  0.50000500  0.89056200  0.17355400  1.0
  Li  Li1  1  0.00000500  0.89050600  0.67352600  1.0
  Li  Li2  1  0.50000600  0.98450500  0.48417400  1.0
  Li  Li3  1  0.00000900  0.98450200  0.98413600  1.0
  Li  Li4  1  0.50000600  0.50419000  0.49163000  1.0
  Li  Li5  1  0.00000600  0.50419900  0.99163500  1.0
  Li  Li6  1  0.00000900  0.40348600  0.32436000  1.0
  Li  Li7  1  0.50000400  0.40347500  0.82436100  1.0
  Ti  Ti8  1  0.50000900  0.50405800  0.17786600  1.0
  Ti  Ti9  1  0.00001000  0.50403200  0.67784700  1.0
  Ti  Ti10  1  0.00000800  0.97328500  0.35975400  1.0
  Ti  Ti11  1  0.49999800  0.97325700  0.85971200  1.0
  Ni  Ni12  1  0.99997400  0.21421400  0.82790300  1.0
  Ni  Ni13  1  0.24350500  0.71233600  0.41885100  1.0
  Ni  Ni14  1  0.75652300  0.71233800  0.41885200  1.0
  Ni  Ni15  1  0.50003900  0.21422300  0.32790200  1.0
  Ni  Ni16  1  0.74359300  0.71235200  0.91884300  1.0
  Ni  Ni17  1  0.25647100  0.71233300  0.91884200  1.0
  Sb  Sb18  1  0.00001200  0.71572600  0.17486100  1.0
  Sb  Sb19  1  0.50001400  0.71569400  0.67486500  1.0
  Sb  Sb20  1  0.74634200  0.21594600  0.08192400  1.0
  Sb  Sb21  1  0.24633500  0.21593200  0.58193800  1.0
  Sb  Sb22  1  0.25367500  0.21594200  0.08192800  1.0
  Sb  Sb23  1  0.75367700  0.21592800  0.58193900  1.0
  O  O24  1  0.50000400  0.33777300  0.00858500  1.0
  O  O25  1  0.00000100  0.33771200  0.50854600  1.0
  O  O26  1  0.50001100  0.10154400  0.16205200  1.0
  O  O27  1  0.00000200  0.10156100  0.66202100  1.0
  O  O28  1  0.50001600  0.31686000  0.49667300  1.0
  O  O29  1  0.00000800  0.31683400  0.99663400  1.0
  O  O30  1  0.00003600  0.80095600  0.00557100  1.0
  O  O31  1  0.50002200  0.80093200  0.50560000  1.0
  O  O32  1  0.00000700  0.10236700  0.15563100  1.0
  O  O33  1  0.50000900  0.10233900  0.65560700  1.0
  O  O34  1  0.50001000  0.59041200  0.32711400  1.0
  O  O35  1  0.00001400  0.59039200  0.82709500  1.0
  O  O36  1  0.00002200  0.60580300  0.33280500  1.0
  O  O37  1  0.50003200  0.60581600  0.83280100  1.0
  O  O38  1  0.00001300  0.85116200  0.48710300  1.0
  O  O39  1  0.50001900  0.85117800  0.98709800  1.0
  O  O40  1  0.75275400  0.59346900  0.09279400  1.0
  O  O41  1  0.25272500  0.59344200  0.59280400  1.0
  O  O42  1  0.24727000  0.59346400  0.09279400  1.0
  O  O43  1  0.74729400  0.59343800  0.59280400  1.0
  O  O44  1  0.71910900  0.34461100  0.23258600  1.0
  O  O45  1  0.21904700  0.34454700  0.73258700  1.0
  O  O46  1  0.28092500  0.34460900  0.23259200  1.0
  O  O47  1  0.78095100  0.34454800  0.73258800  1.0
  O  O48  1  0.21487300  0.84652800  0.25951400  1.0
  O  O49  1  0.71488200  0.84650300  0.75948300  1.0
  O  O50  1  0.78514500  0.84652500  0.25951300  1.0
  O  O51  1  0.28513700  0.84649800  0.75948400  1.0
  O  O52  1  0.24854600  0.09271100  0.41958400  1.0
  O  O53  1  0.74858900  0.09270800  0.91957200  1.0
  O  O54  1  0.75147300  0.09271400  0.41958600  1.0
  O  O55  1  0.25142000  0.09271000  0.91957700  1.0

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