Li4Fe3Sn2Sb3O16

High-Entropy Materials HEA

MP-ID: mp-851349 · Space group: Cm (#8)

Materials Project API

Basic Information

Formula

Li4Fe3Sn2Sb3O16

MP-ID

mp-851349

Elements

Sites

Density

5.2175

g/cm³

Volume

335.45

Å³

Cell a

6.2465

Cell b

6.2465

Cell c

9.9357

α Angle

89.32

β Angle

89.32

γ Angle

59.92

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
8.90	9.9347	6.5	(0,0,0,1)
16.38	5.4113	20.9	(1,1,-2,0)
16.40	5.4053	5.7	(1,0,-1,0)
17.86	4.9674	81.2	(0,0,0,2)
18.56	4.7795	78.9	(1,1,-2,1)
18.63	4.7616	100.0	(1,0,-1,1)
18.74	4.7345	61.1	(1,0,-1,-1)
18.78	4.7251	13.0	(1,1,-2,-1)
24.16	3.6844	20.2	(1,1,-2,2)
24.25	3.6700	35.5	(1,0,-1,2)
24.42	3.6452	21.6	(1,0,-1,-2)
24.49	3.6348	29.9	(1,1,-2,-2)
26.92	3.3116	3.8	(0,0,0,3)
28.58	3.1230	3.3	(2,1,-3,0)
28.61	3.1196	1.7	(1,-1,0,0)
30.02	2.9763	16.2	(1,-1,0,1)
31.48	2.8419	13.3	(1,1,-2,3)
31.59	2.8324	24.3	(1,0,-1,3)
31.79	2.8153	42.2	(1,0,-1,-3)
31.87	2.8077	20.4	(1,1,-2,-3)
33.11	2.7056	13.1	(2,2,-4,0)
33.15	2.7026	35.7	(2,0,-2,0)
33.72	2.6581	48.6	(2,1,-3,2)
33.93	2.6418	47.8	(1,-1,0,2)

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Energy Properties

Formation Energy/atom

-1.95096

eV/atom

Energy/atom

-6.68736

eV/atom

Energy above Hull

0.0420

eV/atom

Uncorrected Energy

-6.0531

eV/atom

Volume/atom

11.98

Å³

c/a Ratio

1.5906

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

11.9575

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.035650

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

0.9833

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

43.761%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.9484

smaller = more stable mixing

VEC

4.107

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-4.525

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7859

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (2)

aaabzjpc aaadzagm

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-851349

Reference Citation

The crystal structure and related material properties of Li4Fe3Sn2Sb3O16 were obtained from the Materials Project database (MP-ID: mp-851349, 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_Li4Fe3Sn2Sb3O16
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.24651787
_cell_length_b   6.24651787
_cell_length_c   9.93564985
_cell_angle_alpha   89.32417420
_cell_angle_beta   89.32417420
_cell_angle_gamma   59.92250850
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li4Fe3Sn2Sb3O16
_chemical_formula_sum   'Li4 Fe3 Sn2 Sb3 O16'
_cell_volume   335.44627924
_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  0.66246900  0.66246900  0.11279200  1.0
  Li  Li1  1  0.98746000  0.98746000  0.01631300  1.0
  Li  Li2  1  0.99416600  0.99416600  0.49925500  1.0
  Li  Li3  1  0.32635000  0.32635000  0.59439300  1.0
  Fe  Fe4  1  0.83048800  0.83048800  0.78569100  1.0
  Fe  Fe5  1  0.17538900  0.66359600  0.28756300  1.0
  Fe  Fe6  1  0.66359600  0.17538900  0.28756300  1.0
  Sn  Sn7  1  0.67833500  0.67833500  0.49822400  1.0
  Sn  Sn8  1  0.34324100  0.34324100  0.02080900  1.0
  Sb  Sb9  1  0.33769400  0.83171000  0.78471700  1.0
  Sb  Sb10  1  0.83171000  0.33769400  0.78471700  1.0
  Sb  Sb11  1  0.17345100  0.17345100  0.28555300  1.0
  O  O12  1  0.32970100  0.85099400  0.40674500  1.0
  O  O13  1  0.51648600  0.51648600  0.66138600  1.0
  O  O14  1  0.66281500  0.66281500  0.89322200  1.0
  O  O15  1  0.00108300  0.00108300  0.68657700  1.0
  O  O16  1  0.01303600  0.01303600  0.19578100  1.0
  O  O17  1  0.85099400  0.32970100  0.40674500  1.0
  O  O18  1  0.51358300  0.95854700  0.66150300  1.0
  O  O19  1  0.95854700  0.51358300  0.66150300  1.0
  O  O20  1  0.16134900  0.16134900  0.89628200  1.0
  O  O21  1  0.84217100  0.84217100  0.40423800  1.0
  O  O22  1  0.03238600  0.46975400  0.15484100  1.0
  O  O23  1  0.46975400  0.03238600  0.15484100  1.0
  O  O24  1  0.32195300  0.32195300  0.39712000  1.0
  O  O25  1  0.16569400  0.67952300  0.89888400  1.0
  O  O26  1  0.48345600  0.48345600  0.15580800  1.0
  O  O27  1  0.67952300  0.16569400  0.89888400  1.0

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