Li4Fe3Ni2Sn3O16

High-Entropy Materials HEA

MP-ID: mp-774281 · Space group: Cm (#8)

Materials Project API

Basic Information

Formula

Li4Fe3Ni2Sn3O16

MP-ID

mp-774281

Elements

Sites

Density

4.9079

g/cm³

Volume

312.90

Å³

Cell a

6.0838

Cell b

6.0838

Cell c

9.7518

α Angle

89.03

β Angle

89.03

γ Angle

60.12

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
9.07	9.7499	6.7	(0,0,0,1)
16.81	5.2748	3.4	(1,0,-1,0)
16.84	5.2645	12.5	(1,1,-2,0)
18.20	4.8750	100.0	(0,0,0,2)
19.00	4.6707	12.5	(1,1,-2,1)
19.05	4.6585	29.6	(1,0,-1,1)
19.21	4.6205	38.6	(1,0,-1,-1)
19.32	4.5950	27.1	(1,1,-2,-1)
24.65	3.6123	12.7	(1,1,-2,2)
24.75	3.5977	12.6	(1,0,-1,2)
24.99	3.5628	10.9	(1,0,-1,-2)
25.14	3.5426	9.1	(1,1,-2,-2)
30.74	2.9087	10.3	(1,-1,0,1)
30.95	2.8896	1.1	(2,1,-3,-1)
32.08	2.7899	9.2	(1,1,-2,3)
32.21	2.7791	14.6	(1,0,-1,3)
32.50	2.7549	12.2	(1,0,-1,-3)
32.66	2.7416	6.0	(1,1,-2,-3)
33.99	2.6374	16.4	(2,0,-2,0)
34.06	2.6323	8.4	(2,2,-4,0)
34.49	2.6003	20.8	(2,1,-3,2)
34.72	2.5841	20.7	(1,-1,0,2)
35.04	2.5610	19.9	(2,1,-3,-2)
35.14	2.5539	16.9	(2,2,-4,1)

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Energy Properties

Formation Energy/atom

-1.74970

eV/atom

Energy/atom

-6.59978

eV/atom

Energy above Hull

0.0726

eV/atom

Uncorrected Energy

-5.7840

eV/atom

Volume/atom

11.18

Å³

c/a Ratio

1.6029

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

15.9995

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.051130

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

2.0622

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

43.137%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.9577

smaller = more stable mixing

VEC

4.429

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-2.385

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7859

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (2)

aaabukat aaadyzxa

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-774281

Reference Citation

The crystal structure and related material properties of Li4Fe3Ni2Sn3O16 were obtained from the Materials Project database (MP-ID: mp-774281, 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_Li4Fe3Ni2Sn3O16
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.08379144
_cell_length_b   6.08379144
_cell_length_c   9.75177437
_cell_angle_alpha   89.03136016
_cell_angle_beta   89.03136016
_cell_angle_gamma   60.12036040
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li4Fe3Ni2Sn3O16
_chemical_formula_sum   'Li4 Fe3 Ni2 Sn3 O16'
_cell_volume   312.89995515
_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  0.67385200  0.67385200  0.88495300  1.0
  Li  Li1  1  0.98304700  0.98304700  0.99551600  1.0
  Li  Li2  1  0.98570000  0.98570000  0.50153900  1.0
  Li  Li3  1  0.33960000  0.33960000  0.39468700  1.0
  Fe  Fe4  1  0.83185100  0.83185100  0.21785300  1.0
  Fe  Fe5  1  0.66224700  0.17083600  0.71517900  1.0
  Fe  Fe6  1  0.17083600  0.66224700  0.71517900  1.0
  Ni  Ni7  1  0.66592400  0.66592400  0.49277700  1.0
  Ni  Ni8  1  0.33237900  0.33237900  0.98800100  1.0
  Sn  Sn9  1  0.83234600  0.33916200  0.21378900  1.0
  Sn  Sn10  1  0.33916200  0.83234600  0.21378900  1.0
  Sn  Sn11  1  0.16998000  0.16998000  0.71224500  1.0
  O  O12  1  0.83188700  0.31425300  0.60018200  1.0
  O  O13  1  0.51916000  0.51916000  0.34215700  1.0
  O  O14  1  0.67102000  0.67102000  0.09603300  1.0
  O  O15  1  0.99984100  0.99984100  0.31950800  1.0
  O  O16  1  0.99666600  0.99666600  0.81388800  1.0
  O  O17  1  0.31425300  0.83188700  0.60018200  1.0
  O  O18  1  0.96691100  0.53165500  0.33520900  1.0
  O  O19  1  0.53165500  0.96691100  0.33520900  1.0
  O  O20  1  0.15746900  0.15746900  0.09190500  1.0
  O  O21  1  0.83563300  0.83563300  0.61292900  1.0
  O  O22  1  0.49248100  0.04132400  0.83601400  1.0
  O  O23  1  0.04132400  0.49248100  0.83601400  1.0
  O  O24  1  0.33879400  0.33879400  0.60017800  1.0
  O  O25  1  0.67903700  0.14736400  0.10615900  1.0
  O  O26  1  0.48260800  0.48260800  0.83067900  1.0
  O  O27  1  0.14736400  0.67903700  0.10615900  1.0

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