Li5Cu5(SnO6)2

High-Entropy Materials HEA

MP-ID: mp-770470 · Space group: C2 (#5)

Materials Project API

Basic Information

Formula

Li5Cu5(SnO6)2

MP-ID

mp-770470

Elements

Sites

Density

5.3120

g/cm³

Volume

244.41

Å³

Cell a

5.1804

Cell b

5.1804

Cell c

9.9994

α Angle

88.85

β Angle

88.85

γ Angle

114.30

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
8.85	9.9926	12.7	(0,0,1)
17.75	4.9963	77.0	(0,0,2)
18.80	4.7191	4.5	(1,0,0)
20.41	4.3521	44.4	(1,-1,0)
20.56	4.3192	3.2	(1,0,1)
21.07	4.2170	80.1	(1,0,-1)
22.28	3.9900	5.6	(1,-1,1)
25.56	3.4851	3.2	(1,0,2)
26.38	3.3789	5.4	(1,0,-2)
26.76	3.3309	2.0	(0,0,3)
27.17	3.2817	3.4	(1,-1,2)
31.87	2.8081	16.4	(1,1,0)
32.42	2.7619	26.5	(1,0,3)
33.40	2.6824	1.6	(1,0,-3)
33.46	2.6778	2.1	(1,1,-1)
34.80	2.5777	1.6	(2,-1,0)
35.83	2.5063	25.4	(2,-1,1)
35.95	2.4981	26.3	(0,0,4)
36.11	2.4875	24.4	(1,1,2)
36.13	2.4859	49.8	(2,-1,-1)
37.31	2.4103	79.1	(1,1,-2)
38.14	2.3596	1.1	(2,0,0)
38.95	2.3125	1.4	(2,0,1)
39.51	2.2807	1.2	(2,0,-1)

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Energy Properties

Formation Energy/atom

-1.57998

eV/atom

Energy/atom

-5.63978

eV/atom

Energy above Hull

0.0884

eV/atom

Uncorrected Energy

-5.2963

eV/atom

Volume/atom

10.18

Å³

c/a Ratio

1.9302

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.0063

μB

Mag. Ordering

AFM

Mag. Sites

Magnetization/Volume

0.000030

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.500

Element Family

Metalloid-Nonmetal

Solute Fraction

0.500

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.2072

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

10.0370

J/mol·K

Ω Parameter

1.0074

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

41.365%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

1.0110

smaller = more stable mixing

VEC

4.833

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-4.453

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8708

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (2)

aaabzgvs aaadxczr

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-770470

Reference Citation

The crystal structure and related material properties of Li5Cu5(SnO6)2 were obtained from the Materials Project database (MP-ID: mp-770470, 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_Li5Cu5(SnO6)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.18039844
_cell_length_b   5.18039844
_cell_length_c   9.99936517
_cell_angle_alpha   88.85384119
_cell_angle_beta   88.85384119
_cell_angle_gamma   114.30108724
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li5Cu5(SnO6)2
_chemical_formula_sum   'Li5 Cu5 Sn2 O12'
_cell_volume   244.40502528
_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  0.83405900  0.67786900  0.25456700  1.0
  Li  Li1  1  0.69068900  0.85295500  0.74033600  1.0
  Li  Li2  1  0.32213100  0.16594100  0.74543300  1.0
  Li  Li3  1  0.14704500  0.30931100  0.25966400  1.0
  Li  Li4  1  0.09387900  0.90612100  0.50000000  1.0
  Cu  Cu5  1  0.91775700  0.08224300  0.00000000  1.0
  Cu  Cu6  1  0.01102200  0.52094600  0.74548700  1.0
  Cu  Cu7  1  0.47905400  0.98897800  0.25451300  1.0
  Cu  Cu8  1  0.58573900  0.41426100  0.00000000  1.0
  Cu  Cu9  1  0.41298100  0.58701900  0.50000000  1.0
  Sn  Sn10  1  0.75333100  0.24666900  0.50000000  1.0
  Sn  Sn11  1  0.25156400  0.74843600  0.00000000  1.0
  O  O12  1  0.02663800  0.22231100  0.63988500  1.0
  O  O13  1  0.77768900  0.97336200  0.36011500  1.0
  O  O14  1  0.90433300  0.40490700  0.09949400  1.0
  O  O15  1  0.59509300  0.09566700  0.90050600  1.0
  O  O16  1  0.70098500  0.54969200  0.61756700  1.0
  O  O17  1  0.45030800  0.29901500  0.38243300  1.0
  O  O18  1  0.53638400  0.68668400  0.12334400  1.0
  O  O19  1  0.31331600  0.46361600  0.87665600  1.0
  O  O20  1  0.41971800  0.90114900  0.60493100  1.0
  O  O21  1  0.09885100  0.58028200  0.39506900  1.0
  O  O22  1  0.18811300  0.01067700  0.13657500  1.0
  O  O23  1  0.98932200  0.81188700  0.86342500  1.0

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