Na4Co2C4SO16

High-Entropy Materials HEA

MP-ID: mp-771839 · Space group: F222 (#22)

Materials Project API

Basic Information

Formula

Na4Co2C4SO16

MP-ID

mp-771839

Elements

Sites

Density

2.6223

g/cm³

Volume

691.40

Å³

Cell a

9.9546

Cell b

9.9253

Cell c

9.8969

α Angle

60.29

β Angle

60.00

γ Angle

59.71

Space Group

F222

Point Group

222

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
10.92	8.1039	100.0	(1,0,0)
12.69	6.9773	13.8	(0,1,1)
17.82	4.9772	33.7	(0,1,-1)
17.87	4.9623	4.7	(1,0,-1)
17.93	4.9484	4.8	(1,1,2)
20.90	4.2500	71.8	(1,1,-1)
20.99	4.2324	72.0	(2,0,1)
21.08	4.2142	53.6	(0,2,1)
21.94	4.0519	36.7	(2,0,0)
25.23	3.5295	7.4	(2,2,0)
25.38	3.5094	8.2	(2,0,2)
25.53	3.4887	10.6	(0,2,2)
27.63	3.2281	4.2	(0,2,-1)
27.70	3.2200	1.4	(2,0,-1)
27.77	3.2124	1.4	(1,1,3)
28.34	3.1495	3.4	(2,1,-1)
28.47	3.1352	2.7	(2,1,3)
31.13	2.8734	1.1	(1,1,-2)
31.22	2.8653	1.2	(3,0,1)
32.99	2.7152	45.5	(2,2,-1)
33.16	2.7015	45.4	(3,0,2)
33.16	2.7013	16.3	(3,0,0)
33.34	2.6873	53.4	(0,3,2)
36.09	2.4886	32.0	(0,2,-2)

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Energy Properties

Formation Energy/atom

-1.80773

eV/atom

Energy/atom

-6.98782

eV/atom

Energy above Hull

0.0577

eV/atom

Uncorrected Energy

-6.4594

eV/atom

Volume/atom

12.80

Å³

c/a Ratio

0.9942

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

15.1366

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.021890

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

0.6378

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

51.246%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.9135

smaller = more stable mixing

VEC

4.000

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-12.405

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7398

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (2)

aaabttcs aaabuhgh

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-771839

Reference Citation

The crystal structure and related material properties of Na4Co2C4SO16 were obtained from the Materials Project database (MP-ID: mp-771839, 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_Na4Co2C4SO16
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.95457645
_cell_length_b   9.92532434
_cell_length_c   9.89686639
_cell_angle_alpha   60.29025849
_cell_angle_beta   59.99651458
_cell_angle_gamma   59.71322693
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Na4Co2C4SO16
_chemical_formula_sum   'Na8 Co4 C8 S2 O32'
_cell_volume   691.39808633
_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  0.96492100  0.53507900  0.96492100  1.0
  Na  Na1  1  0.53499600  0.53499600  0.96500400  1.0
  Na  Na2  1  0.53507200  0.96492800  0.96492800  1.0
  Na  Na3  1  0.96492800  0.53507200  0.53507200  1.0
  Na  Na4  1  0.78619600  0.21380400  0.21380400  1.0
  Na  Na5  1  0.96500400  0.96500400  0.53499600  1.0
  Na  Na6  1  0.53507900  0.96492100  0.53507900  1.0
  Na  Na7  1  0.21380400  0.78619600  0.78619600  1.0
  Co  Co8  1  0.37028900  0.37819300  0.37745000  1.0
  Co  Co9  1  0.87406700  0.37745000  0.37819300  1.0
  Co  Co10  1  0.37745000  0.87406700  0.37028900  1.0
  Co  Co11  1  0.37819300  0.37028900  0.87406700  1.0
  C  C12  1  0.15992500  0.51796900  0.16112200  1.0
  C  C13  1  0.59132100  0.58744400  0.22901600  1.0
  C  C14  1  0.58744400  0.59132100  0.59221900  1.0
  C  C15  1  0.22901600  0.59221900  0.59132100  1.0
  C  C16  1  0.51796900  0.15992500  0.16098400  1.0
  C  C17  1  0.16112200  0.16098400  0.15992500  1.0
  C  C18  1  0.16098400  0.16112200  0.51796900  1.0
  C  C19  1  0.59221900  0.22901600  0.58744400  1.0
  S  S20  1  0.00000000  0.00000000  0.00000000  1.0
  S  S21  1  0.75000000  0.75000000  0.75000000  1.0
  O  O22  1  0.27155100  0.52980400  0.01447900  1.0
  O  O23  1  0.73790900  0.47524200  0.22581100  1.0
  O  O24  1  0.01993900  0.51688300  0.18763200  1.0
  O  O25  1  0.48374500  0.55381200  0.22557800  1.0
  O  O26  1  0.18903500  0.51329300  0.27754600  1.0
  O  O27  1  0.18411900  0.93732200  0.93756400  1.0
  O  O28  1  0.94099400  0.93756400  0.93732200  1.0
  O  O29  1  0.56098900  0.73149900  0.22518200  1.0
  O  O30  1  0.73149900  0.56098900  0.48233000  1.0
  O  O31  1  0.22518200  0.48233000  0.56098900  1.0
  O  O32  1  0.93732200  0.18411900  0.94099400  1.0
  O  O33  1  0.93756400  0.94099400  0.18411900  1.0
  O  O34  1  0.27754600  0.02012600  0.18903500  1.0
  O  O35  1  0.51329300  0.18903500  0.02012600  1.0
  O  O36  1  0.22557800  0.73686400  0.48374500  1.0
  O  O37  1  0.55381200  0.48374500  0.73686400  1.0
  O  O38  1  0.51688300  0.01993900  0.27554600  1.0
  O  O39  1  0.18763200  0.27554600  0.01993900  1.0
  O  O40  1  0.47524200  0.73790900  0.56103900  1.0
  O  O41  1  0.22581100  0.56103900  0.73790900  1.0
  O  O42  1  0.81133000  0.81140800  0.56530400  1.0
  O  O43  1  0.81195800  0.56530400  0.81140800  1.0
  O  O44  1  0.52980400  0.27155100  0.18416600  1.0
  O  O45  1  0.01447900  0.18416600  0.27155100  1.0
  O  O46  1  0.18416600  0.01447900  0.52980400  1.0
  O  O47  1  0.56530400  0.81195800  0.81133000  1.0
  O  O48  1  0.81140800  0.81133000  0.81195800  1.0
  O  O49  1  0.56103900  0.22581100  0.47524200  1.0
  O  O50  1  0.27554600  0.18763200  0.51688300  1.0
  O  O51  1  0.73686400  0.22557800  0.55381200  1.0
  O  O52  1  0.02012600  0.27754600  0.51329300  1.0
  O  O53  1  0.48233000  0.22518200  0.73149900  1.0

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