Na6Fe2B4SO16

High-Entropy Materials HEA

MP-ID: mp-770356 · Space group: Fd-3 (#203)

Materials Project API

Basic Information

Formula

Na6Fe2B4SO16

MP-ID

mp-770356

Elements

Sites

Density

2.7230

g/cm³

Volume

708.53

Å³

Cell a

10.0067

Cell b

10.0067

Cell c

10.0067

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

Cubic F

Stability

Packing Fraction

0.7400

X-ray Diffraction

Diffraction Pattern

Target / Radiation

X-axis: 2θ (°); Y-axis: relative intensity; CuKa ; λ=1.5406 Å

Diffraction Peaks (Top 24)

2θ	d (Å)	I	hkl
10.83	8.1704	36.7	(1,1,1)
17.73	5.0034	7.5	(2,1,1)
20.82	4.2669	100.0	(2,2,1)
21.76	4.0852	19.4	(2,2,2)
30.96	2.8887	2.8	(3,3,2)
32.89	2.7235	80.6	(3,2,0)
35.90	2.5017	59.7	(4,2,2)
37.60	2.3921	16.4	(4,3,2)
38.16	2.3586	2.1	(4,3,3)
40.31	2.2376	7.2	(4,3,1)
41.86	2.1581	4.1	(3,-1,-1)
42.37	2.1334	17.1	(4,4,2)
44.35	2.0426	7.7	(4,4,4)
45.79	1.9816	23.5	(5,3,3)
48.12	1.8911	5.9	(5,4,3)
49.47	1.8424	7.4	(5,4,4)
51.67	1.7690	14.7	(4,4,0)
52.96	1.7289	12.0	(5,5,3)
53.39	1.7161	2.0	(5,5,4)
55.06	1.6678	7.8	(6,3,3)
56.30	1.6341	26.1	(6,4,3)
56.71	1.6233	17.3	(6,4,4)
59.51	1.5533	2.5	(6,5,4)
59.90	1.5441	1.6	(6,5,3)

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Energy Properties

Formation Energy/atom

-2.24027

eV/atom

Energy/atom

-6.89588

eV/atom

Energy above Hull

0.0251

eV/atom

Uncorrected Energy

-6.3613

eV/atom

Volume/atom

12.22

Å³

c/a Ratio

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

15.9998

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.022580

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

0.7183

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

51.531%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

1.0248

smaller = more stable mixing

VEC

3.586

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-8.091

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7629

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (2)

aaabwbwc aaaedrlq

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-770356

Reference Citation

The crystal structure and related material properties of Na6Fe2B4SO16 were obtained from the Materials Project database (MP-ID: mp-770356, 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

BibTeX

@article{Horton2025,
  author  = {Horton, Matthew K. and Huck, Patrick and Yang, Ruo Xi and Munro, Jason M. and Dwaraknath, Shyam and Ganose, Alex M. and Kingsbury, Ryan S. and Wen, Mingjian and Shen, Jimmy X. and Mathis, Tyler S. and Kaplan, Aaron D. and Berket, Karlo and Riebesell, Janosh and George, Janine and Rosen, Andrew S. and Spotte-Smith, Evan W. C. and McDermott, Matthew J. and Cohen, Orion A. and Dunn, Alex and Kuner, Matthew C. and Rignanese, Gian-Marco and Petretto, Guido and Waroquiers, David and Griffin, Sinead M. and Neaton, Jeffrey B. and Chrzan, Daryl C. and Asta, Mark and Hautier, Geoffroy and Cholia, Shreyas and Ceder, Gerbrand and Ong, Shyue Ping and Jain, Anubhav and Persson, Kristin A.},
  title   = {Accelerated data-driven materials science with the Materials Project},
  journal = {Nature Materials},
  year    = {2025},
  volume  = {24},
  number  = {10},
  pages   = {1522--1532},
  month   = {oct},
  doi     = {10.1038/s41563-025-02272-0},
  issn    = {1476-4660},
  url     = {https://doi.org/10.1038/s41563-025-02272-0},
  abstract = {The Materials Project was launched formally in 2011 to drive materials discovery forwards through high-throughput computation and open data. More than a decade later, the Materials Project has become an indispensable tool used by more than 600,000 materials researchers around the world. This Perspective describes how the Materials Project, as a data platform and a software ecosystem, has helped to shape research in data-driven materials science. We cover how sustainable software and computational methods have accelerated materials design while becoming more open source and collaborative in nature. Next, we present cases where the Materials Project was used to understand and discover functional materials. We then describe our efforts to meet the needs of an expanding user base, through technical infrastructure updates ranging from data architecture and cloud resources to interactive web applications. Finally, we discuss opportunities to better aid the research community, with the vision that more accessible and easy-to-understand materials data will result in democratized materials knowledge and an increasingly collaborative community.}
}

3D Crystal Structure Rendering

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Raw CIF Data

# generated using pymatgen
data_Na6Fe2B4SO16
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.00670930
_cell_length_b   10.00670930
_cell_length_c   10.00670930
_cell_angle_alpha   60.00000000
_cell_angle_beta   60.00000000
_cell_angle_gamma   60.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Na6Fe2B4SO16
_chemical_formula_sum   'Na12 Fe4 B8 S2 O32'
_cell_volume   708.53099275
_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  0.21799700  0.21799700  0.78200300  1.0
  Na  Na1  1  0.78200300  0.21799700  0.21799700  1.0
  Na  Na2  1  0.78200300  0.21799700  0.78200300  1.0
  Na  Na3  1  0.21799700  0.78200300  0.21799700  1.0
  Na  Na4  1  0.46799700  0.46799700  0.03200300  1.0
  Na  Na5  1  0.03200300  0.46799700  0.46799700  1.0
  Na  Na6  1  0.21799700  0.78200300  0.78200300  1.0
  Na  Na7  1  0.78200300  0.78200300  0.21799700  1.0
  Na  Na8  1  0.03200300  0.46799700  0.03200300  1.0
  Na  Na9  1  0.46799700  0.03200300  0.46799700  1.0
  Na  Na10  1  0.03200300  0.03200300  0.46799700  1.0
  Na  Na11  1  0.46799700  0.03200300  0.03200300  1.0
  Fe  Fe12  1  0.62500000  0.12500000  0.62500000  1.0
  Fe  Fe13  1  0.62500000  0.62500000  0.12500000  1.0
  Fe  Fe14  1  0.12500000  0.62500000  0.62500000  1.0
  Fe  Fe15  1  0.62500000  0.62500000  0.62500000  1.0
  B  B16  1  0.41237400  0.41237400  0.41237400  1.0
  B  B17  1  0.76287800  0.41237400  0.41237400  1.0
  B  B18  1  0.41237400  0.41237400  0.76287800  1.0
  B  B19  1  0.41237400  0.76287800  0.41237400  1.0
  B  B20  1  0.83762600  0.48712200  0.83762600  1.0
  B  B21  1  0.83762600  0.83762600  0.48712200  1.0
  B  B22  1  0.48712200  0.83762600  0.83762600  1.0
  B  B23  1  0.83762600  0.83762600  0.83762600  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  0.18894800  0.18894800  0.18894800  1.0
  O  O27  1  0.18894800  0.18894800  0.43315600  1.0
  O  O28  1  0.43315600  0.18894800  0.18894800  1.0
  O  O29  1  0.18894800  0.43315600  0.18894800  1.0
  O  O30  1  0.44027800  0.26087500  0.53130500  1.0
  O  O31  1  0.53130500  0.44027800  0.26087500  1.0
  O  O32  1  0.76754200  0.26087500  0.44027800  1.0
  O  O33  1  0.26087500  0.53130500  0.44027800  1.0
  O  O34  1  0.53130500  0.26087500  0.76754200  1.0
  O  O35  1  0.26087500  0.44027800  0.76754200  1.0
  O  O36  1  0.76754200  0.53130500  0.26087500  1.0
  O  O37  1  0.76754200  0.44027800  0.53130500  1.0
  O  O38  1  0.44027800  0.76754200  0.26087500  1.0
  O  O39  1  0.44027800  0.53130500  0.76754200  1.0
  O  O40  1  0.26087500  0.76754200  0.53130500  1.0
  O  O41  1  0.71869500  0.48245800  0.80972200  1.0
  O  O42  1  0.53130500  0.76754200  0.44027800  1.0
  O  O43  1  0.98912500  0.48245800  0.71869500  1.0
  O  O44  1  0.80972200  0.71869500  0.48245800  1.0
  O  O45  1  0.80972200  0.48245800  0.98912500  1.0
  O  O46  1  0.48245800  0.80972200  0.71869500  1.0
  O  O47  1  0.48245800  0.71869500  0.98912500  1.0
  O  O48  1  0.98912500  0.80972200  0.48245800  1.0
  O  O49  1  0.71869500  0.98912500  0.48245800  1.0
  O  O50  1  0.98912500  0.71869500  0.80972200  1.0
  O  O51  1  0.48245800  0.98912500  0.80972200  1.0
  O  O52  1  0.71869500  0.80972200  0.98912500  1.0
  O  O53  1  0.80972200  0.98912500  0.71869500  1.0
  O  O54  1  0.06105200  0.81684400  0.06105200  1.0
  O  O55  1  0.81684400  0.06105200  0.06105200  1.0
  O  O56  1  0.06105200  0.06105200  0.81684400  1.0
  O  O57  1  0.06105200  0.06105200  0.06105200  1.0

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