Li4Cu2C4SO16

High-Entropy Materials HEA

MP-ID: mp-776330 · Space group: Fddd (#70)

Materials Project API

Basic Information

Formula

Li4Cu2C4SO16

MP-ID

mp-776330

Elements

Sites

Density

2.8060

g/cm³

Volume

581.08

Å³

Cell a

9.5011

Cell b

9.3961

Cell c

9.2178

α Angle

61.38

β Angle

60.24

γ Angle

58.39

Space Group

Fddd

Point Group

mmm

Crystal System

Orthorhombic

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
11.58	7.6432	100.0	(1,0,0)
18.69	4.7474	18.2	(2,1,1)
18.92	4.6896	16.3	(1,2,1)
19.26	4.6077	2.6	(1,-1,0)
21.74	4.0873	72.0	(2,2,1)
22.34	3.9803	56.2	(2,0,1)
22.73	3.9127	58.5	(0,2,1)
23.28	3.8216	25.3	(2,0,0)
26.05	3.4204	21.2	(2,2,0)
27.05	3.2968	23.5	(2,0,2)
27.70	3.2207	28.0	(0,2,2)
29.05	3.0735	2.8	(3,1,1)
29.36	3.0421	3.4	(1,3,1)
29.81	2.9972	2.9	(2,-1,0)
33.22	2.6971	1.5	(3,0,1)
34.18	2.6231	25.1	(3,3,1)
35.23	2.5477	1.5	(3,0,0)
35.35	2.5390	23.6	(3,0,2)
36.12	2.4866	21.9	(0,3,2)
37.90	2.3737	17.5	(4,2,2)
38.39	2.3448	17.5	(2,4,2)
39.10	2.3038	17.0	(2,-2,0)
39.41	2.2861	22.1	(4,2,1)
40.50	2.2273	3.0	(4,1,1)

Get direct link

Energy Properties

Formation Energy/atom

-1.76188

eV/atom

Energy/atom

-6.80124

eV/atom

Energy above Hull

0.0866

eV/atom

Uncorrected Energy

-6.3941

eV/atom

Volume/atom

10.76

Å³

c/a Ratio

0.9702

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

7.9996

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.013770

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.593

Element Family

Metalloid-Nonmetal

Solute Fraction

0.407

Interstitial Fraction

0.148

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.1907

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.8997

J/mol·K

Ω Parameter

0.5506

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

41.654%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.8969

smaller = more stable mixing

VEC

4.148

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-14.043

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7398

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (2)

aaabzkli aaaedhke

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-776330

Reference Citation

The crystal structure and related material properties of Li4Cu2C4SO16 were obtained from the Materials Project database (MP-ID: mp-776330, 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…

Style: Ball & Stick | Drag to rotate · Scroll to zoom · Right-click to pan

Raw CIF Data

# generated using pymatgen
data_Li4Cu2C4SO16
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.50113289
_cell_length_b   9.39611483
_cell_length_c   9.21782425
_cell_angle_alpha   61.37623817
_cell_angle_beta   60.23651901
_cell_angle_gamma   58.38724282
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li4Cu2C4SO16
_chemical_formula_sum   'Li8 Cu4 C8 S2 O32'
_cell_volume   581.08355391
_cell_formula_units_Z   2
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  0.71204600  0.28795400  0.28795400  1.0
  Li  Li1  1  0.28591500  0.71408500  0.28591500  1.0
  Li  Li2  1  0.71408500  0.28591500  0.71408500  1.0
  Li  Li3  1  0.28795400  0.71204600  0.71204600  1.0
  Li  Li4  1  0.96204600  0.53795400  0.53795400  1.0
  Li  Li5  1  0.53591500  0.96408500  0.53591500  1.0
  Li  Li6  1  0.96408500  0.53591500  0.96408500  1.0
  Li  Li7  1  0.53795400  0.96204600  0.96204600  1.0
  Cu  Cu8  1  0.12500000  0.62500000  0.12500000  1.0
  Cu  Cu9  1  0.62500000  0.12500000  0.12500000  1.0
  Cu  Cu10  1  0.12500000  0.12500000  0.12500000  1.0
  Cu  Cu11  1  0.12500000  0.12500000  0.62500000  1.0
  C  C12  1  0.90587300  0.90912500  0.28495300  1.0
  C  C13  1  0.90912500  0.90587300  0.90004800  1.0
  C  C14  1  0.90004800  0.28495300  0.90912500  1.0
  C  C15  1  0.28495300  0.90004800  0.90587300  1.0
  C  C16  1  0.96504700  0.34995200  0.34412700  1.0
  C  C17  1  0.34995200  0.96504700  0.34087500  1.0
  C  C18  1  0.34087500  0.34412700  0.34995200  1.0
  C  C19  1  0.34412700  0.34087500  0.96504700  1.0
  S  S20  1  0.50000000  0.50000000  0.50000000  1.0
  S  S21  1  0.75000000  0.75000000  0.75000000  1.0
  O  O22  1  0.03762800  0.75994100  0.29080800  1.0
  O  O23  1  0.91931000  0.04339100  0.27366800  1.0
  O  O24  1  0.75994100  0.03762800  0.91162400  1.0
  O  O25  1  0.04339100  0.91931000  0.76363000  1.0
  O  O26  1  0.76363000  0.27366800  0.04339100  1.0
  O  O27  1  0.32947100  0.48939200  0.22503400  1.0
  O  O28  1  0.48939200  0.32947100  0.95610300  1.0
  O  O29  1  0.02496600  0.29389700  0.92052900  1.0
  O  O30  1  0.91162400  0.29080800  0.75994100  1.0
  O  O31  1  0.95610300  0.22503400  0.48939200  1.0
  O  O32  1  0.57622400  0.30505300  0.55763300  1.0
  O  O33  1  0.68891000  0.69236700  0.94494700  1.0
  O  O34  1  0.27366800  0.76363000  0.91931000  1.0
  O  O35  1  0.29080800  0.91162400  0.03762800  1.0
  O  O36  1  0.30505300  0.57622400  0.56109000  1.0
  O  O37  1  0.55763300  0.56109000  0.57622400  1.0
  O  O38  1  0.69236700  0.68891000  0.67377600  1.0
  O  O39  1  0.94494700  0.67377600  0.68891000  1.0
  O  O40  1  0.95919200  0.33837600  0.21237200  1.0
  O  O41  1  0.97633200  0.48637000  0.33069000  1.0
  O  O42  1  0.56109000  0.55763300  0.30505300  1.0
  O  O43  1  0.67377600  0.94494700  0.69236700  1.0
  O  O44  1  0.29389700  0.02496600  0.76060800  1.0
  O  O45  1  0.33837600  0.95919200  0.49005900  1.0
  O  O46  1  0.22503400  0.95610300  0.32947100  1.0
  O  O47  1  0.76060800  0.92052900  0.29389700  1.0
  O  O48  1  0.92052900  0.76060800  0.02496600  1.0
  O  O49  1  0.48637000  0.97633200  0.20660900  1.0
  O  O50  1  0.20660900  0.33069000  0.48637000  1.0
  O  O51  1  0.49005900  0.21237200  0.33837600  1.0
  O  O52  1  0.33069000  0.20660900  0.97633200  1.0
  O  O53  1  0.21237200  0.49005900  0.95919200  1.0

Get direct link