Li4Mn3Cu3(SnO8)2

High-Entropy Materials HEA

MP-ID: mp-774670 · Space group: Cm (#8)

Materials Project API

Basic Information

Formula

Li4Mn3Cu3(SnO8)2

MP-ID

mp-774670

Elements

Sites

Density

4.9293

g/cm³

Volume

295.31

Å³

Cell a

5.9563

Cell b

5.9001

Cell c

9.6829

α Angle

89.98

β Angle

89.10

γ Angle

119.77

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
9.13	9.6813	1.8	(0,0,1)
17.15	5.1692	8.5	(1,0,0)
17.29	5.1276	7.4	(1,-1,0)
17.32	5.1210	7.3	(0,1,0)
18.33	4.8406	89.1	(0,0,2)
19.32	4.5952	100.0	(1,0,1)
19.52	4.5478	98.3	(1,-1,1)
19.53	4.5446	97.9	(0,1,1)
19.62	4.5254	98.8	(1,0,-1)
19.66	4.5150	98.8	(1,-1,-1)
19.69	4.5091	99.1	(0,1,-1)
24.97	3.5662	36.9	(1,0,2)
25.19	3.5354	36.2	(1,-1,2)
25.20	3.5346	36.2	(0,1,2)
25.41	3.5047	27.3	(1,-1,-2)
25.44	3.5013	31.6	(1,0,-2)
25.44	3.5012	27.1	(0,1,-2)
30.01	2.9777	13.3	(2,-1,0)
30.05	2.9738	13.3	(1,1,0)
30.30	2.9500	13.2	(1,-2,0)
32.44	2.7603	50.6	(1,0,3)
32.66	2.7420	41.8	(1,-1,3)
32.66	2.7420	41.8	(0,1,3)
32.92	2.7205	42.8	(1,-1,-3)

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Energy Properties

Formation Energy/atom

-1.76160

eV/atom

Energy/atom

-6.56895

eV/atom

Energy above Hull

0.0458

eV/atom

Uncorrected Energy

-5.9977

eV/atom

Volume/atom

10.55

Å³

c/a Ratio

1.6257

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

13.9857

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.047360

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

1.2654

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

42.687%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.9888

smaller = more stable mixing

VEC

4.643

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-3.661

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7859

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (2)

aaabzjsd aaadzbsj

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-774670

Reference Citation

The crystal structure and related material properties of Li4Mn3Cu3(SnO8)2 were obtained from the Materials Project database (MP-ID: mp-774670, 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_Li4Mn3Cu3(SnO8)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.95631685
_cell_length_b   5.90008281
_cell_length_c   9.68288621
_cell_angle_alpha   89.97640245
_cell_angle_beta   89.09654226
_cell_angle_gamma   119.77388857
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li4Mn3Cu3(SnO8)2
_chemical_formula_sum   'Li4 Mn3 Cu3 Sn2 O16'
_cell_volume   295.31315766
_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  0.34025400  0.67002100  0.89658600  1.0
  Li  Li1  1  0.99831400  0.99919200  0.99650900  1.0
  Li  Li2  1  0.99859400  0.99915500  0.49215900  1.0
  Li  Li3  1  0.67361300  0.33663100  0.39007900  1.0
  Mn  Mn4  1  0.65939600  0.82931000  0.21534300  1.0
  Mn  Mn5  1  0.83051500  0.66130600  0.71492100  1.0
  Mn  Mn6  1  0.83012300  0.16899700  0.71494100  1.0
  Cu  Cu7  1  0.16797700  0.82806800  0.21419100  1.0
  Cu  Cu8  1  0.16853300  0.34030600  0.21387500  1.0
  Cu  Cu9  1  0.33929600  0.16968400  0.71518800  1.0
  Sn  Sn10  1  0.32561200  0.66294800  0.48925600  1.0
  Sn  Sn11  1  0.65671100  0.32839100  0.99528800  1.0
  O  O12  1  0.14733200  0.83189000  0.59999900  1.0
  O  O13  1  0.03559300  0.51870400  0.33989100  1.0
  O  O14  1  0.35076900  0.67524300  0.10793600  1.0
  O  O15  1  0.98523400  0.99391300  0.30560100  1.0
  O  O16  1  0.98373300  0.99169800  0.80826200  1.0
  O  O17  1  0.14780300  0.31527000  0.60057400  1.0
  O  O18  1  0.49939200  0.97041700  0.33942800  1.0
  O  O19  1  0.49905800  0.52824900  0.34002600  1.0
  O  O20  1  0.31023500  0.15423200  0.09682800  1.0
  O  O21  1  0.67691300  0.83866000  0.60625000  1.0
  O  O22  1  0.53384900  0.49747500  0.83722100  1.0
  O  O23  1  0.53277800  0.03623700  0.83703200  1.0
  O  O24  1  0.68534600  0.34241600  0.61030100  1.0
  O  O25  1  0.82712400  0.67711900  0.09959800  1.0
  O  O26  1  0.96850700  0.48430100  0.83083800  1.0
  O  O27  1  0.82739300  0.15046600  0.09971900  1.0

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