Li6Co2C4SO16

High-Entropy Materials HEA

MP-ID: mp-780426 · Space group: Fd-3 (#203)

Materials Project API

Basic Information

Formula

Li6Co2C4SO16

MP-ID

mp-780426

Elements

Sites

Density

2.8257

g/cm³

Volume

582.50

Å³

Cell a

9.3743

Cell b

9.3743

Cell c

9.3743

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
11.56	7.6541	34.8	(1,1,1)
18.93	4.6871	12.0	(2,1,1)
22.24	3.9972	100.0	(2,2,1)
23.24	3.8270	7.3	(2,2,2)
26.90	3.3143	34.3	(2,2,0)
29.37	3.0414	6.1	(3,2,2)
33.10	2.7061	2.9	(3,3,2)
35.17	2.5514	38.3	(3,3,3)
38.41	2.3436	33.3	(4,2,2)
40.24	2.2409	36.9	(4,3,2)
40.84	2.2095	6.7	(4,3,3)
43.16	2.0962	7.1	(4,3,1)
44.83	2.0217	5.2	(4,4,3)
45.38	1.9986	19.2	(4,4,2)
49.07	1.8564	13.1	(5,3,3)
51.59	1.7716	6.0	(5,4,3)
53.06	1.7259	15.5	(5,4,4)
55.45	1.6572	3.8	(4,4,0)
56.85	1.6196	3.0	(5,5,3)
57.31	1.6077	1.2	(5,5,4)
59.13	1.5624	1.8	(6,3,3)
60.48	1.5308	23.8	(6,4,3)
60.92	1.5207	14.4	(6,4,4)
62.68	1.4822	4.0	(6,4,2)

Get direct link

Energy Properties

Formation Energy/atom

-2.01985

eV/atom

Energy/atom

-7.05257

eV/atom

Energy above Hull

0.0425

eV/atom

Uncorrected Energy

-6.5606

eV/atom

Volume/atom

10.04

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

11.9997

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.020600

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.552

Element Family

Metalloid-Nonmetal

Solute Fraction

0.448

Interstitial Fraction

0.138

High-Entropy Alloy Features

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

0.3605

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

42.814%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.9815

smaller = more stable mixing

VEC

3.793

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-22.278

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7629

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (2)

aaabwwtk aaaedaei

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-780426

Reference Citation

The crystal structure and related material properties of Li6Co2C4SO16 were obtained from the Materials Project database (MP-ID: mp-780426, 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_Li6Co2C4SO16
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.37427440
_cell_length_b   9.37427440
_cell_length_c   9.37427440
_cell_angle_alpha   60.00000000
_cell_angle_beta   60.00000000
_cell_angle_gamma   60.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li6Co2C4SO16
_chemical_formula_sum   'Li12 Co4 C8 S2 O32'
_cell_volume   582.50276120
_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  0.53159000  0.96841000  0.96841000  1.0
  Li  Li1  1  0.53159000  0.53159000  0.96841000  1.0
  Li  Li2  1  0.53159000  0.96841000  0.53159000  1.0
  Li  Li3  1  0.96841000  0.53159000  0.96841000  1.0
  Li  Li4  1  0.28159000  0.71841000  0.71841000  1.0
  Li  Li5  1  0.28159000  0.28159000  0.71841000  1.0
  Li  Li6  1  0.96841000  0.96841000  0.53159000  1.0
  Li  Li7  1  0.96841000  0.53159000  0.53159000  1.0
  Li  Li8  1  0.71841000  0.28159000  0.71841000  1.0
  Li  Li9  1  0.28159000  0.71841000  0.28159000  1.0
  Li  Li10  1  0.71841000  0.28159000  0.28159000  1.0
  Li  Li11  1  0.71841000  0.71841000  0.28159000  1.0
  Co  Co12  1  0.62500000  0.12500000  0.12500000  1.0
  Co  Co13  1  0.12500000  0.12500000  0.12500000  1.0
  Co  Co14  1  0.12500000  0.62500000  0.12500000  1.0
  Co  Co15  1  0.12500000  0.12500000  0.62500000  1.0
  C  C16  1  0.34911300  0.34911300  0.95266000  1.0
  C  C17  1  0.34911300  0.34911300  0.34911300  1.0
  C  C18  1  0.34911300  0.95266000  0.34911300  1.0
  C  C19  1  0.95266000  0.34911300  0.34911300  1.0
  C  C20  1  0.29734000  0.90088700  0.90088700  1.0
  C  C21  1  0.90088700  0.29734000  0.90088700  1.0
  C  C22  1  0.90088700  0.90088700  0.90088700  1.0
  C  C23  1  0.90088700  0.90088700  0.29734000  1.0
  S  S24  1  0.50000000  0.50000000  0.50000000  1.0
  S  S25  1  0.75000000  0.75000000  0.75000000  1.0
  O  O26  1  0.56510500  0.56510500  0.30468500  1.0
  O  O27  1  0.56510500  0.56510500  0.56510500  1.0
  O  O28  1  0.56510500  0.30468500  0.56510500  1.0
  O  O29  1  0.30468500  0.56510500  0.56510500  1.0
  O  O30  1  0.49269300  0.21644800  0.95165600  1.0
  O  O31  1  0.33920300  0.49269300  0.95165600  1.0
  O  O32  1  0.49269300  0.33920300  0.21644800  1.0
  O  O33  1  0.21644800  0.33920300  0.95165600  1.0
  O  O34  1  0.49269300  0.95165600  0.33920300  1.0
  O  O35  1  0.33920300  0.95165600  0.21644800  1.0
  O  O36  1  0.21644800  0.49269300  0.33920300  1.0
  O  O37  1  0.33920300  0.21644800  0.49269300  1.0
  O  O38  1  0.95165600  0.49269300  0.21644800  1.0
  O  O39  1  0.21644800  0.95165600  0.49269300  1.0
  O  O40  1  0.95165600  0.21644800  0.33920300  1.0
  O  O41  1  0.29834400  0.91079700  0.75730700  1.0
  O  O42  1  0.95165600  0.33920300  0.49269300  1.0
  O  O43  1  0.29834400  0.03355200  0.91079700  1.0
  O  O44  1  0.03355200  0.29834400  0.75730700  1.0
  O  O45  1  0.29834400  0.75730700  0.03355200  1.0
  O  O46  1  0.91079700  0.03355200  0.75730700  1.0
  O  O47  1  0.03355200  0.75730700  0.91079700  1.0
  O  O48  1  0.91079700  0.29834400  0.03355200  1.0
  O  O49  1  0.75730700  0.29834400  0.91079700  1.0
  O  O50  1  0.03355200  0.91079700  0.29834400  1.0
  O  O51  1  0.75730700  0.91079700  0.03355200  1.0
  O  O52  1  0.91079700  0.75730700  0.29834400  1.0
  O  O53  1  0.75730700  0.03355200  0.29834400  1.0
  O  O54  1  0.94531500  0.68489500  0.68489500  1.0
  O  O55  1  0.68489500  0.94531500  0.68489500  1.0
  O  O56  1  0.68489500  0.68489500  0.68489500  1.0
  O  O57  1  0.68489500  0.68489500  0.94531500  1.0

Get direct link