Li4Mn2Cu3Sn3O16

High-Entropy Materials HEA

MP-ID: mp-776289 · Space group: Cm (#8)

Materials Project API

Basic Information

Formula

Li4Mn2Cu3Sn3O16

MP-ID

mp-776289

Elements

Sites

Density

5.1054

g/cm³

Volume

305.87

Å³

Cell a

6.0466

Cell b

6.1146

Cell c

9.5883

α Angle

90.00

β Angle

90.18

γ Angle

120.37

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
9.22	9.5882	4.2	(0,0,1)
16.81	5.2757	1.2	(0,1,0)
16.81	5.2752	1.2	(1,-1,0)
17.00	5.2171	9.4	(1,0,0)
18.51	4.7941	100.0	(0,0,2)
19.19	4.6256	20.4	(0,1,-1)
19.19	4.6256	20.4	(1,-1,-1)
19.22	4.6188	14.7	(0,1,1)
19.22	4.6183	14.7	(1,-1,1)
19.34	4.5895	29.2	(1,0,-1)
19.40	4.5758	12.2	(1,0,1)
25.08	3.5512	6.0	(1,-1,-2)
25.08	3.5511	6.0	(0,1,-2)
25.12	3.5450	5.7	(0,1,2)
25.12	3.5446	5.7	(1,-1,2)
25.18	3.5363	8.3	(1,0,-2)
25.27	3.5238	10.6	(1,0,2)
30.69	2.9129	3.6	(1,-2,-1)
30.70	2.9127	3.6	(1,-2,1)
32.73	2.7358	5.4	(1,-1,-3)
32.74	2.7357	5.4	(0,1,-3)
32.79	2.7315	7.0	(0,1,3)
32.79	2.7313	7.0	(1,-1,3)
32.81	2.7296	5.3	(1,0,-3)

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Energy Properties

Formation Energy/atom

-1.73262

eV/atom

Energy/atom

-6.35596

eV/atom

Energy above Hull

0.0986

eV/atom

Uncorrected Energy

-5.8443

eV/atom

Volume/atom

10.92

Å³

c/a Ratio

1.5857

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

10.3783

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.033930

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

1.0358

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

43.289%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.9759

smaller = more stable mixing

VEC

4.536

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-4.104

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7859

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (2)

aaabzkkm aaadzcec

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-776289

Reference Citation

The crystal structure and related material properties of Li4Mn2Cu3Sn3O16 were obtained from the Materials Project database (MP-ID: mp-776289, 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_Li4Mn2Cu3Sn3O16
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.04664303
_cell_length_b   6.11455897
_cell_length_c   9.58827612
_cell_angle_alpha   89.99513022
_cell_angle_beta   90.17795926
_cell_angle_gamma   120.36675916
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li4Mn2Cu3Sn3O16
_chemical_formula_sum   'Li4 Mn2 Cu3 Sn3 O16'
_cell_volume   305.86583910
_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  0.35187500  0.67604300  0.89195700  1.0
  Li  Li1  1  0.95320800  0.97665600  0.98528700  1.0
  Li  Li2  1  0.96284900  0.98146200  0.49875900  1.0
  Li  Li3  1  0.67163800  0.33583700  0.40431400  1.0
  Mn  Mn4  1  0.33670800  0.66830200  0.49092800  1.0
  Mn  Mn5  1  0.68609700  0.34313400  0.98032200  1.0
  Cu  Cu6  1  0.66286400  0.83130200  0.21338400  1.0
  Cu  Cu7  1  0.83388300  0.65998700  0.71195300  1.0
  Cu  Cu8  1  0.83399500  0.17406600  0.71196400  1.0
  Sn  Sn9  1  0.17307700  0.83260100  0.21209100  1.0
  Sn  Sn10  1  0.17294200  0.34033600  0.21212700  1.0
  Sn  Sn11  1  0.34160300  0.17077400  0.71050000  1.0
  O  O12  1  0.16656700  0.83232200  0.59244600  1.0
  O  O13  1  0.03548400  0.51773100  0.34700300  1.0
  O  O14  1  0.35068400  0.67525300  0.10011700  1.0
  O  O15  1  0.98731400  0.99359200  0.30974800  1.0
  O  O16  1  0.98552000  0.99275900  0.79890500  1.0
  O  O17  1  0.16656900  0.33417700  0.59233000  1.0
  O  O18  1  0.47572100  0.95757400  0.35520800  1.0
  O  O19  1  0.47568300  0.51805900  0.35518300  1.0
  O  O20  1  0.33758900  0.16879500  0.09459100  1.0
  O  O21  1  0.64360000  0.82157400  0.59669800  1.0
  O  O22  1  0.53036200  0.48087100  0.85072300  1.0
  O  O23  1  0.53052600  0.04971500  0.85077600  1.0
  O  O24  1  0.68490300  0.34253800  0.60788800  1.0
  O  O25  1  0.84095600  0.66220800  0.09034400  1.0
  O  O26  1  0.96675400  0.48376400  0.85201000  1.0
  O  O27  1  0.84102900  0.17886900  0.09028600  1.0

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