Li4Mn3Fe2Sn3O16

High-Entropy Materials HEA

MP-ID: mp-776458 · Space group: Cm (#8)

Materials Project API

Basic Information

Formula

Li4Mn3Fe2Sn3O16

MP-ID

mp-776458

Elements

Sites

Density

4.9274

g/cm³

Volume

308.82

Å³

Cell a

6.0638

Cell b

6.0536

Cell c

9.7163

α Angle

89.58

β Angle

89.28

γ Angle

120.00

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
9.10	9.7143	6.0	(0,0,1)
16.89	5.2506	12.4	(1,0,0)
16.90	5.2469	1.6	(1,-1,0)
16.91	5.2420	1.5	(0,1,0)
18.27	4.8571	100.0	(0,0,2)
19.06	4.6558	11.0	(1,0,1)
19.11	4.6439	12.6	(0,1,1)
19.20	4.6224	12.7	(1,-1,1)
19.25	4.6107	17.8	(1,-1,-1)
19.37	4.5832	17.6	(0,1,-1)
19.37	4.5831	27.0	(1,0,-1)
24.73	3.5994	12.3	(1,0,2)
24.79	3.5911	5.7	(0,1,2)
24.94	3.5698	5.3	(1,-1,2)
25.02	3.5590	5.4	(1,-1,-2)
25.19	3.5352	5.3	(0,1,-2)
25.21	3.5325	9.3	(1,0,-2)
30.88	2.8957	5.5	(1,-2,-1)
31.01	2.8837	5.7	(1,-2,1)
32.20	2.7796	9.1	(1,0,3)
32.27	2.7745	7.1	(0,1,3)
32.45	2.7593	7.1	(1,-1,3)
32.54	2.7518	5.5	(1,-1,-3)
32.74	2.7357	5.3	(0,1,-3)

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Energy Properties

Formation Energy/atom

-1.98785

eV/atom

Energy/atom

-7.10420

eV/atom

Energy above Hull

0.0829

eV/atom

Uncorrected Energy

-6.3718

eV/atom

Volume/atom

11.03

Å³

c/a Ratio

1.6023

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

21.0001

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.068000

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

1.4250

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

43.223%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.9911

smaller = more stable mixing

VEC

4.179

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-3.265

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7859

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaadzcgi

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-776458

Reference Citation

The crystal structure and related material properties of Li4Mn3Fe2Sn3O16 were obtained from the Materials Project database (MP-ID: mp-776458, 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

Loading 3D structure…

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Raw CIF Data

# generated using pymatgen
data_Li4Mn3Fe2Sn3O16
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.06379785
_cell_length_b   6.05359707
_cell_length_c   9.71626562
_cell_angle_alpha   89.58098198
_cell_angle_beta   89.27621337
_cell_angle_gamma   119.99795187
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li4Mn3Fe2Sn3O16
_chemical_formula_sum   'Li4 Mn3 Fe2 Sn3 O16'
_cell_volume   308.82237149
_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  0.34524000  0.67301600  0.88469400  1.0
  Li  Li1  1  0.96757600  0.98297800  0.99315500  1.0
  Li  Li2  1  0.97777700  0.98860200  0.50239200  1.0
  Li  Li3  1  0.67524500  0.33864900  0.39459600  1.0
  Mn  Mn4  1  0.66246700  0.83179600  0.21824500  1.0
  Mn  Mn5  1  0.83003600  0.66086900  0.71526900  1.0
  Mn  Mn6  1  0.83107900  0.17072600  0.71505000  1.0
  Fe  Fe7  1  0.33817100  0.66890700  0.49926600  1.0
  Fe  Fe8  1  0.68284200  0.34397500  0.98870800  1.0
  Sn  Sn9  1  0.17216400  0.83325500  0.21394700  1.0
  Sn  Sn10  1  0.17155300  0.33888400  0.21305800  1.0
  Sn  Sn11  1  0.33863900  0.16899400  0.71451100  1.0
  O  O12  1  0.14818700  0.82835900  0.60155300  1.0
  O  O13  1  0.03529300  0.51637600  0.34368000  1.0
  O  O14  1  0.34584300  0.67436600  0.09562400  1.0
  O  O15  1  0.99244100  0.99553900  0.31835500  1.0
  O  O16  1  0.97716800  0.98804000  0.80857900  1.0
  O  O17  1  0.14842100  0.32041900  0.60176800  1.0
  O  O18  1  0.49478100  0.96544000  0.33780800  1.0
  O  O19  1  0.49522400  0.52988800  0.33667400  1.0
  O  O20  1  0.31905400  0.15958000  0.08869800  1.0
  O  O21  1  0.67222500  0.83408700  0.61003300  1.0
  O  O22  1  0.53490800  0.49511800  0.83455400  1.0
  O  O23  1  0.53664700  0.03974700  0.83486700  1.0
  O  O24  1  0.68986900  0.34613700  0.60728900  1.0
  O  O25  1  0.82827300  0.67424900  0.10331500  1.0
  O  O26  1  0.96078100  0.48028300  0.82918000  1.0
  O  O27  1  0.82809700  0.15202300  0.10297300  1.0

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