Li6Cu2C4SO16

高熵材料 HEA

MP-ID: mp-780401 · Space group: Fd-3 (#203)

Materials Project API

Basic Information

Formula

Li6Cu2C4SO16

MP-ID

mp-780401

Elements

Sites

Density

2.8989

g/cm³

Volume

578.36

Å³

Cell a

9.3520

Cell b

9.3520

Cell c

9.3520

α Angle

60.00

β Angle

60.00

γ Angle

60.00

Space Group

Fd-3

Point Group

m-3

Crystal System

Cubic

Bravais Lattice

Stability

Packing Fraction

0.7405

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
11.59	7.6359	37.5	(1,1,1)
18.98	4.6760	10.2	(2,1,1)
22.29	3.9877	100.0	(2,2,1)
23.30	3.8179	10.2	(2,2,2)
26.97	3.3064	35.9	(2,2,0)
29.44	3.0342	3.5	(3,2,2)
33.18	2.6997	2.7	(3,3,2)
35.26	2.5453	37.3	(3,3,3)
38.51	2.3380	35.0	(4,2,2)
40.34	2.2356	36.7	(4,3,2)
40.94	2.2043	6.1	(4,3,3)
43.27	2.0912	6.2	(4,3,1)
44.94	2.0169	5.9	(4,4,3)
45.49	1.9939	21.7	(4,4,2)
49.20	1.8520	13.5	(5,3,3)
51.72	1.7674	5.1	(5,4,3)
53.20	1.7218	16.6	(5,4,4)
55.59	1.6532	4.1	(4,4,0)
56.99	1.6158	3.3	(5,5,3)
59.29	1.5587	1.6	(6,3,3)
60.64	1.5272	23.2	(6,4,3)
61.08	1.5171	15.1	(6,4,4)
62.85	1.4787	4.6	(6,4,2)
64.15	1.4517	2.3	(6,5,4)

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Energy Properties

Formation Energy/atom

-1.91586

eV/atom

Energy/atom

-6.73933

eV/atom

Energy above Hull

0.0681

eV/atom

Uncorrected Energy

-6.3603

eV/atom

Volume/atom

9.97

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

3.9990

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.006910

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.552

Element Family

Metalloid-Nonmetal

Solute Fraction

0.448

Interstitial Fraction

0.138

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.2279

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

10.2085

J/mol·K

Ω Parameter

0.4192

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

42.959%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.9804

smaller = more stable mixing

VEC

3.931

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-18.470

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7629

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (2)

aaabyuba aaabzmrq

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-780401

Reference Citation

The crystal structure and related material properties of Li6Cu2C4SO16 were obtained from the Materials Project database (MP-ID: mp-780401, 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_Li6Cu2C4SO16
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.35200620
_cell_length_b   9.35200620
_cell_length_c   9.35200620
_cell_angle_alpha   60.00000000
_cell_angle_beta   60.00000000
_cell_angle_gamma   60.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li6Cu2C4SO16
_chemical_formula_sum   'Li12 Cu4 C8 S2 O32'
_cell_volume   578.36147954
_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  0.21965200  0.78034800  0.78034800  1.0
  Li  Li1  1  0.21965200  0.78034800  0.21965200  1.0
  Li  Li2  1  0.21965200  0.21965200  0.78034800  1.0
  Li  Li3  1  0.78034800  0.78034800  0.21965200  1.0
  Li  Li4  1  0.46965200  0.03034800  0.03034800  1.0
  Li  Li5  1  0.46965200  0.03034800  0.46965200  1.0
  Li  Li6  1  0.78034800  0.21965200  0.78034800  1.0
  Li  Li7  1  0.78034800  0.21965200  0.21965200  1.0
  Li  Li8  1  0.03034800  0.03034800  0.46965200  1.0
  Li  Li9  1  0.46965200  0.46965200  0.03034800  1.0
  Li  Li10  1  0.03034800  0.46965200  0.46965200  1.0
  Li  Li11  1  0.03034800  0.46965200  0.03034800  1.0
  Cu  Cu12  1  0.12500000  0.62500000  0.62500000  1.0
  Cu  Cu13  1  0.62500000  0.62500000  0.12500000  1.0
  Cu  Cu14  1  0.62500000  0.62500000  0.62500000  1.0
  Cu  Cu15  1  0.62500000  0.12500000  0.62500000  1.0
  C  C16  1  0.40084300  0.79747200  0.40084300  1.0
  C  C17  1  0.40084300  0.40084300  0.40084300  1.0
  C  C18  1  0.40084300  0.40084300  0.79747200  1.0
  C  C19  1  0.79747200  0.40084300  0.40084300  1.0
  C  C20  1  0.45252800  0.84915700  0.84915700  1.0
  C  C21  1  0.84915700  0.84915700  0.45252800  1.0
  C  C22  1  0.84915700  0.84915700  0.84915700  1.0
  C  C23  1  0.84915700  0.45252800  0.84915700  1.0
  S  S24  1  0.25000000  0.25000000  0.25000000  1.0
  S  S25  1  0.00000000  0.00000000  0.00000000  1.0
  O  O26  1  0.18477200  0.44568400  0.18477200  1.0
  O  O27  1  0.18477200  0.18477200  0.44568400  1.0
  O  O28  1  0.18477200  0.18477200  0.18477200  1.0
  O  O29  1  0.44568400  0.18477200  0.18477200  1.0
  O  O30  1  0.25679400  0.79912800  0.53365200  1.0
  O  O31  1  0.41042700  0.79912800  0.25679400  1.0
  O  O32  1  0.25679400  0.53365200  0.41042700  1.0
  O  O33  1  0.53365200  0.79912800  0.41042700  1.0
  O  O34  1  0.25679400  0.41042700  0.79912800  1.0
  O  O35  1  0.41042700  0.53365200  0.79912800  1.0
  O  O36  1  0.53365200  0.41042700  0.25679400  1.0
  O  O37  1  0.41042700  0.25679400  0.53365200  1.0
  O  O38  1  0.79912800  0.53365200  0.25679400  1.0
  O  O39  1  0.53365200  0.25679400  0.79912800  1.0
  O  O40  1  0.79912800  0.41042700  0.53365200  1.0
  O  O41  1  0.45087200  0.99320600  0.83957300  1.0
  O  O42  1  0.79912800  0.25679400  0.41042700  1.0
  O  O43  1  0.45087200  0.83957300  0.71634800  1.0
  O  O44  1  0.71634800  0.99320600  0.45087200  1.0
  O  O45  1  0.45087200  0.71634800  0.99320600  1.0
  O  O46  1  0.83957300  0.99320600  0.71634800  1.0
  O  O47  1  0.71634800  0.83957300  0.99320600  1.0
  O  O48  1  0.83957300  0.71634800  0.45087200  1.0
  O  O49  1  0.99320600  0.83957300  0.45087200  1.0
  O  O50  1  0.71634800  0.45087200  0.83957300  1.0
  O  O51  1  0.99320600  0.71634800  0.83957300  1.0
  O  O52  1  0.83957300  0.45087200  0.99320600  1.0
  O  O53  1  0.99320600  0.45087200  0.71634800  1.0
  O  O54  1  0.80431600  0.06522800  0.06522800  1.0
  O  O55  1  0.06522800  0.06522800  0.06522800  1.0
  O  O56  1  0.06522800  0.06522800  0.80431600  1.0
  O  O57  1  0.06522800  0.80431600  0.06522800  1.0

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