Li3Cu4SnO8

High-Entropy Materials HEA

MP-ID: mp-756288 · Space group: C2/m (#12)

Materials Project API

Basic Information

Formula

Li3Cu4SnO8

MP-ID

mp-756288

Elements

Sites

Density

5.4024

g/cm³

Volume

160.36

Å³

Cell a

6.2475

Cell b

6.2475

Cell c

5.8270

α Angle

62.75

β Angle

62.75

γ Angle

55.48

Space Group

C2/m

Point Group

2/m

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
17.90	4.9549	42.6	(1,0,0)
17.97	4.9372	100.0	(1,1,1)
18.75	4.7320	19.6	(1,1,0)
30.69	2.9133	5.1	(1,1,2)
30.75	2.9078	5.7	(1,-1,0)
32.11	2.7872	21.5	(1,1,-1)
32.28	2.7730	12.9	(2,1,0)
32.42	2.7613	3.6	(2,2,1)
35.66	2.5178	6.5	(1,0,2)
35.75	2.5120	32.4	(1,-1,1)
35.85	2.5050	6.0	(2,1,2)
36.02	2.4933	21.7	(0,0,2)
36.26	2.4775	46.0	(2,0,0)
36.40	2.4686	26.1	(2,2,2)
38.03	2.3660	60.1	(2,2,0)
44.00	2.0581	86.1	(2,0,2)
44.91	2.0185	4.3	(1,0,-2)
45.29	2.0023	15.2	(3,1,1)
45.37	1.9988	4.1	(3,2,2)
47.70	1.9068	6.4	(1,1,3)
47.90	1.8991	2.2	(2,-1,0)
48.07	1.8928	3.2	(1,-1,2)
48.37	1.8819	4.0	(3,1,2)
49.35	1.8468	1.5	(1,1,-2)

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Energy Properties

Formation Energy/atom

-1.50185

eV/atom

Energy/atom

-5.60915

eV/atom

Energy above Hull

0.0486

eV/atom

Uncorrected Energy

-5.2657

eV/atom

Volume/atom

10.02

Å³

c/a Ratio

0.9327

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

1.3038

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.008130

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

1.1803

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.8131

J/mol·K

Ω Parameter

1.3356

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

40.837%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.9916

smaller = more stable mixing

VEC

5.188

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-3.553

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8514

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (2)

aaabzhgs aaadbtxw

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-756288

Reference Citation

The crystal structure and related material properties of Li3Cu4SnO8 were obtained from the Materials Project database (MP-ID: mp-756288, 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_Li3Cu4SnO8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.24745227
_cell_length_b   6.24745227
_cell_length_c   5.82704495
_cell_angle_alpha   62.74899319
_cell_angle_beta   62.74899319
_cell_angle_gamma   55.47789718
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li3Cu4SnO8
_chemical_formula_sum   'Li3 Cu4 Sn1 O8'
_cell_volume   160.35911546
_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  0.00000000  0.50000000  0.00000000  1.0
  Li  Li1  1  0.00000000  0.00000000  0.50000000  1.0
  Li  Li2  1  0.50000000  0.00000000  0.00000000  1.0
  Cu  Cu3  1  0.50000000  0.50000000  0.50000000  1.0
  Cu  Cu4  1  0.00000000  0.00000000  0.00000000  1.0
  Cu  Cu5  1  0.00000000  0.50000000  0.50000000  1.0
  Cu  Cu6  1  0.50000000  0.00000000  0.50000000  1.0
  Sn  Sn7  1  0.50000000  0.50000000  0.00000000  1.0
  O  O8  1  0.27417600  0.27417600  0.25617300  1.0
  O  O9  1  0.24122000  0.70860000  0.75935400  1.0
  O  O10  1  0.70860000  0.24122000  0.75935400  1.0
  O  O11  1  0.79558100  0.79558100  0.24151400  1.0
  O  O12  1  0.20441900  0.20441900  0.75848600  1.0
  O  O13  1  0.29140000  0.75878000  0.24064600  1.0
  O  O14  1  0.75878000  0.29140000  0.24064600  1.0
  O  O15  1  0.72582400  0.72582400  0.74382700  1.0

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