Li4Ti3Fe2Ni3O16

High-Entropy Materials HEA

MP-ID: mp-759701 · Space group: Cm (#8)

Materials Project API

Basic Information

Formula

Li4Ti3Fe2Ni3O16

MP-ID

mp-759701

Elements

Sites

Density

4.2075

g/cm³

Volume

282.23

Å³

Cell a

5.8763

Cell b

5.8763

Cell c

9.5477

α Angle

87.32

β Angle

87.32

γ Angle

59.02

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
9.28	9.5339	2.9	(0,0,0,1)
17.37	5.1066	2.3	(1,1,-2,0)
18.61	4.7670	100.0	(0,0,0,2)
19.27	4.6058	25.7	(1,1,-2,1)
19.72	4.5025	53.0	(1,0,-1,1)
20.16	4.4050	55.8	(1,0,-1,-1)
20.16	4.4041	40.3	(1,1,-2,-1)
24.86	3.5820	12.3	(1,1,-2,2)
25.38	3.5087	23.2	(1,0,-1,2)
26.08	3.4170	15.0	(1,0,-1,-2)
26.25	3.3948	9.8	(1,1,-2,-2)
32.32	2.7695	1.7	(1,-1,0,1)
32.37	2.7657	16.3	(1,1,-2,3)
32.93	2.7203	23.1	(1,0,-1,3)
33.75	2.6560	20.5	(1,0,-1,-3)
34.02	2.6353	8.2	(1,1,-2,-3)
35.15	2.5533	10.8	(2,2,-4,0)
35.16	2.5523	36.0	(2,1,-3,2)
35.66	2.5180	14.3	(2,0,-2,0)
35.92	2.5002	16.2	(2,2,-4,1)
36.31	2.4740	27.8	(1,-1,0,2)
36.67	2.4506	29.4	(2,0,-2,1)
36.70	2.4488	27.9	(2,1,-3,-2)
36.93	2.4339	15.0	(2,2,-4,-1)

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Energy Properties

Formation Energy/atom

-2.15732

eV/atom

Energy/atom

-7.32768

eV/atom

Energy above Hull

0.0746

eV/atom

Uncorrected Energy

-6.5017

eV/atom

Volume/atom

10.08

Å³

c/a Ratio

1.6248

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

12.0000

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.042520

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

0.1285

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

42.692%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.9959

smaller = more stable mixing

VEC

4.500

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-50.638

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7859

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (2)

aaabzbhs aaaegdhm

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-759701

Reference Citation

The crystal structure and related material properties of Li4Ti3Fe2Ni3O16 were obtained from the Materials Project database (MP-ID: mp-759701, 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_Li4Ti3Fe2Ni3O16
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.87625537
_cell_length_b   5.87625537
_cell_length_c   9.54771771
_cell_angle_alpha   87.31808621
_cell_angle_beta   87.31808621
_cell_angle_gamma   59.01569364
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li4Ti3Fe2Ni3O16
_chemical_formula_sum   'Li4 Ti3 Fe2 Ni3 O16'
_cell_volume   282.23399831
_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  0.66921800  0.66921800  0.10417900  1.0
  Li  Li1  1  0.98373100  0.98373100  0.00842500  1.0
  Li  Li2  1  0.99259500  0.99259500  0.50442800  1.0
  Li  Li3  1  0.34045000  0.34045000  0.60112400  1.0
  Ti  Ti4  1  0.34080600  0.83823200  0.78259400  1.0
  Ti  Ti5  1  0.83823200  0.34080600  0.78259400  1.0
  Ti  Ti6  1  0.16783100  0.16783100  0.29000800  1.0
  Fe  Fe7  1  0.66947300  0.66947300  0.50525800  1.0
  Fe  Fe8  1  0.33424600  0.33424600  0.01652800  1.0
  Ni  Ni9  1  0.82718200  0.82718200  0.79191700  1.0
  Ni  Ni10  1  0.16992800  0.66392600  0.28598300  1.0
  Ni  Ni11  1  0.66392600  0.16992800  0.28598300  1.0
  O  O12  1  0.33536600  0.85265600  0.40161700  1.0
  O  O13  1  0.51939300  0.51939300  0.66497000  1.0
  O  O14  1  0.65791500  0.65791500  0.89658700  1.0
  O  O15  1  0.99562400  0.99562400  0.69405200  1.0
  O  O16  1  0.00157200  0.00157200  0.19281000  1.0
  O  O17  1  0.85265600  0.33536600  0.40161700  1.0
  O  O18  1  0.50692900  0.96643500  0.65908100  1.0
  O  O19  1  0.96643500  0.50692900  0.65908100  1.0
  O  O20  1  0.15677500  0.15677500  0.89680900  1.0
  O  O21  1  0.84246300  0.84246300  0.39672700  1.0
  O  O22  1  0.04237800  0.47384000  0.15094500  1.0
  O  O23  1  0.47384000  0.04237800  0.15094500  1.0
  O  O24  1  0.33684800  0.33684800  0.38793000  1.0
  O  O25  1  0.17312500  0.65986000  0.90558500  1.0
  O  O26  1  0.48401500  0.48401500  0.16883700  1.0
  O  O27  1  0.65986000  0.17312500  0.90558500  1.0

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