Na6Cu2C4SO16

高熵材料 HEA

MP-ID: mp-780565 · Space group: Fd-3 (#203)

Materials Project API

Basic Information

Formula

Na6Cu2C4SO16

MP-ID

mp-780565

Elements

Sites

Density

2.9351

g/cm³

Volume

680.19

Å³

Cell a

9.8715

Cell b

9.8715

Cell c

9.8715

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
10.98	8.0600	25.9	(1,1,1)
17.97	4.9357	3.8	(2,1,1)
21.11	4.2092	100.0	(2,2,1)
22.06	4.0300	10.2	(2,2,2)
25.52	3.4901	6.0	(2,2,0)
31.39	2.8497	1.7	(3,3,2)
33.35	2.6867	91.1	(3,3,3)
36.41	2.4679	77.2	(4,2,2)
38.14	2.3597	25.2	(4,3,2)
38.70	2.3267	3.8	(4,3,3)
40.88	2.2073	5.9	(4,3,1)
42.46	2.1289	4.7	(4,4,3)
42.98	2.1046	22.5	(4,4,2)
44.99	2.0150	1.5	(4,4,4)
46.45	1.9548	20.8	(5,3,3)
48.82	1.8655	4.4	(5,4,3)
50.20	1.8175	13.3	(5,4,4)
52.43	1.7450	11.5	(4,4,0)
53.75	1.7055	12.0	(5,5,3)
54.18	1.6929	1.8	(5,5,4)
55.88	1.6452	9.3	(6,3,3)
57.14	1.6120	33.2	(6,4,3)
57.56	1.6014	21.4	(6,4,4)
59.20	1.5608	1.7	(6,4,2)

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Energy Properties

Formation Energy/atom

-1.86926

eV/atom

Energy/atom

-6.57538

eV/atom

Energy above Hull

0.0436

eV/atom

Uncorrected Energy

-6.1963

eV/atom

Volume/atom

11.73

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

4.0069

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.005890

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

0.4947

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

52.978%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.9983

smaller = more stable mixing

VEC

3.931

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-15.298

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7629

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (2)

aaabytyl aaabzmos

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-780565

Reference Citation

The crystal structure and related material properties of Na6Cu2C4SO16 were obtained from the Materials Project database (MP-ID: mp-780565, 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_Na6Cu2C4SO16
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.87146522
_cell_length_b   9.87146522
_cell_length_c   9.87146522
_cell_angle_alpha   60.00000000
_cell_angle_beta   60.00000000
_cell_angle_gamma   60.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Na6Cu2C4SO16
_chemical_formula_sum   'Na12 Cu4 C8 S2 O32'
_cell_volume   680.18940339
_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
  Na  Na0  1  0.96435800  0.96435800  0.53564200  1.0
  Na  Na1  1  0.71435800  0.71435800  0.28564200  1.0
  Na  Na2  1  0.53564200  0.96435800  0.96435800  1.0
  Na  Na3  1  0.28564200  0.71435800  0.71435800  1.0
  Na  Na4  1  0.53564200  0.96435800  0.53564200  1.0
  Na  Na5  1  0.28564200  0.71435800  0.28564200  1.0
  Na  Na6  1  0.96435800  0.53564200  0.96435800  1.0
  Na  Na7  1  0.96435800  0.53564200  0.53564200  1.0
  Na  Na8  1  0.71435800  0.28564200  0.71435800  1.0
  Na  Na9  1  0.71435800  0.28564200  0.28564200  1.0
  Na  Na10  1  0.53564200  0.53564200  0.96435800  1.0
  Na  Na11  1  0.28564200  0.28564200  0.71435800  1.0
  Cu  Cu12  1  0.12500000  0.62500000  0.12500000  1.0
  Cu  Cu13  1  0.12500000  0.12500000  0.12500000  1.0
  Cu  Cu14  1  0.12500000  0.12500000  0.62500000  1.0
  Cu  Cu15  1  0.62500000  0.12500000  0.12500000  1.0
  C  C16  1  0.90474000  0.90474000  0.28577900  1.0
  C  C17  1  0.90474000  0.90474000  0.90474000  1.0
  C  C18  1  0.90474000  0.28577900  0.90474000  1.0
  C  C19  1  0.96422100  0.34526000  0.34526000  1.0
  C  C20  1  0.34526000  0.96422100  0.34526000  1.0
  C  C21  1  0.28577900  0.90474000  0.90474000  1.0
  C  C22  1  0.34526000  0.34526000  0.96422100  1.0
  C  C23  1  0.34526000  0.34526000  0.34526000  1.0
  S  S24  1  0.75000000  0.75000000  0.75000000  1.0
  S  S25  1  0.50000000  0.50000000  0.50000000  1.0
  O  O26  1  0.02487000  0.76391700  0.28792700  1.0
  O  O27  1  0.93535700  0.68821400  0.68821400  1.0
  O  O28  1  0.92328600  0.76391700  0.02487000  1.0
  O  O29  1  0.02487000  0.92328600  0.76391700  1.0
  O  O30  1  0.68821400  0.68821400  0.93535700  1.0
  O  O31  1  0.68821400  0.68821400  0.68821400  1.0
  O  O32  1  0.92328600  0.02487000  0.28792700  1.0
  O  O33  1  0.76391700  0.92328600  0.28792700  1.0
  O  O34  1  0.68821400  0.93535700  0.68821400  1.0
  O  O35  1  0.02487000  0.28792700  0.92328600  1.0
  O  O36  1  0.96207300  0.22513000  0.48608300  1.0
  O  O37  1  0.76391700  0.02487000  0.92328600  1.0
  O  O38  1  0.92328600  0.28792700  0.76391700  1.0
  O  O39  1  0.96207300  0.32671400  0.22513000  1.0
  O  O40  1  0.28792700  0.76391700  0.92328600  1.0
  O  O41  1  0.48608300  0.96207300  0.22513000  1.0
  O  O42  1  0.96207300  0.48608300  0.32671400  1.0
  O  O43  1  0.76391700  0.28792700  0.02487000  1.0
  O  O44  1  0.28792700  0.92328600  0.02487000  1.0
  O  O45  1  0.32671400  0.96207300  0.48608300  1.0
  O  O46  1  0.48608300  0.22513000  0.32671400  1.0
  O  O47  1  0.28792700  0.02487000  0.76391700  1.0
  O  O48  1  0.22513000  0.96207300  0.32671400  1.0
  O  O49  1  0.56178600  0.31464300  0.56178600  1.0
  O  O50  1  0.48608300  0.32671400  0.96207300  1.0
  O  O51  1  0.32671400  0.22513000  0.96207300  1.0
  O  O52  1  0.56178600  0.56178600  0.56178600  1.0
  O  O53  1  0.56178600  0.56178600  0.31464300  1.0
  O  O54  1  0.22513000  0.32671400  0.48608300  1.0
  O  O55  1  0.32671400  0.48608300  0.22513000  1.0
  O  O56  1  0.31464300  0.56178600  0.56178600  1.0
  O  O57  1  0.22513000  0.48608300  0.96207300  1.0

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