Na2Bi2C4SO16

High-Entropy Materials HEA

MP-ID: mp-768876 · Space group: Fddd (#70)

Materials Project API

Basic Information

Formula

Na2Bi2C4SO16

MP-ID

mp-768876

Elements

Sites

Density

3.2137

g/cm³

Volume

826.76

Å³

Cell a

10.6892

Cell b

10.5354

Cell c

10.3947

α Angle

61.42

β Angle

59.94

γ Angle

58.64

Space Group

Fddd

Point Group

mmm

Crystal System

Orthorhombic

Bravais Lattice

Orthorhombic 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
10.29	8.5972	100.0	(1,0,0)
16.59	5.3428	9.0	(2,1,1)
19.38	4.5807	39.3	(2,2,1)
19.75	4.4963	40.6	(2,0,1)
20.19	4.3979	28.6	(0,2,1)
20.66	4.2986	55.7	(2,0,0)
23.24	3.8276	16.1	(2,2,0)
23.85	3.7302	16.9	(2,0,2)
24.60	3.6191	18.0	(0,2,2)
25.76	3.4587	2.1	(3,1,1)
26.11	3.4133	3.8	(1,3,1)
26.38	3.3780	3.3	(2,-1,0)
30.43	2.9372	16.7	(3,3,1)
31.15	2.8709	16.0	(3,0,2)
31.21	2.8657	1.7	(3,0,0)
32.03	2.7946	17.9	(0,3,2)
33.55	2.6714	19.1	(4,2,2)
34.09	2.6297	16.1	(2,4,2)
34.53	2.5975	16.2	(2,-2,0)
34.96	2.5662	3.5	(4,2,1)
35.23	2.5475	11.7	(3,4,2)
35.39	2.5362	9.2	(4,1,2)
35.86	2.5039	4.6	(3,-1,1)
36.17	2.4832	2.4	(1,4,2)

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Energy Properties

Formation Energy/atom

-1.73856

eV/atom

Energy/atom

-6.96625

eV/atom

Energy above Hull

0.0866

eV/atom

Uncorrected Energy

-6.5266

eV/atom

Volume/atom

16.54

Å³

c/a Ratio

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

1.9995

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.002420

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.640

Element Family

Metalloid-Nonmetal

Solute Fraction

0.360

Interstitial Fraction

0.160

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.1117

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.2427

J/mol·K

Ω Parameter

0.9324

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

49.716%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.7618

smaller = more stable mixing

VEC

3.920

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-7.292

kJ/mol; negative = exothermic mixing

Entropy Norm

0.6907

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (2)

aaabzgdf aaaedzae

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-768876

Reference Citation

The crystal structure and related material properties of Na2Bi2C4SO16 were obtained from the Materials Project database (MP-ID: mp-768876, 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_Na2Bi2C4SO16
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.68917311
_cell_length_b   10.53536385
_cell_length_c   10.39471494
_cell_angle_alpha   61.41773748
_cell_angle_beta   59.93932982
_cell_angle_gamma   58.64293269
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Na2Bi2C4SO16
_chemical_formula_sum   'Na4 Bi4 C8 S2 O32'
_cell_volume   826.76059506
_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  0.29052700  0.70947300  0.70947300  1.0
  Na  Na1  1  0.70947300  0.29052700  0.29052700  1.0
  Na  Na2  1  0.54052700  0.95947300  0.95947300  1.0
  Na  Na3  1  0.95947300  0.54052700  0.54052700  1.0
  Bi  Bi4  1  0.12500000  0.12500000  0.62500000  1.0
  Bi  Bi5  1  0.12500000  0.12500000  0.12500000  1.0
  Bi  Bi6  1  0.62500000  0.12500000  0.12500000  1.0
  Bi  Bi7  1  0.12500000  0.62500000  0.12500000  1.0
  C  C8  1  0.27919400  0.89979200  0.90889500  1.0
  C  C9  1  0.89979200  0.27919400  0.91211900  1.0
  C  C10  1  0.90889500  0.91211900  0.27919400  1.0
  C  C11  1  0.91211900  0.90889500  0.89979200  1.0
  C  C12  1  0.33788100  0.34110500  0.35020800  1.0
  C  C13  1  0.34110500  0.33788100  0.97080600  1.0
  C  C14  1  0.35020800  0.97080600  0.33788100  1.0
  C  C15  1  0.97080600  0.35020700  0.34110500  1.0
  S  S16  1  0.50000000  0.50000000  0.50000000  1.0
  S  S17  1  0.75000000  0.75000000  0.75000000  1.0
  O  O18  1  0.27382300  0.91337100  0.78056200  1.0
  O  O19  1  0.27272900  0.77742600  0.02521700  1.0
  O  O20  1  0.91337100  0.27382300  0.03224400  1.0
  O  O21  1  0.77742600  0.27272900  0.92462800  1.0
  O  O22  1  0.23964800  0.95738200  0.47248500  1.0
  O  O23  1  0.02521700  0.92462800  0.27272900  1.0
  O  O24  1  0.95738200  0.23964800  0.33048600  1.0
  O  O25  1  0.91951400  0.77751500  0.29261800  1.0
  O  O26  1  0.78056200  0.03224400  0.27382300  1.0
  O  O27  1  0.55953900  0.55290100  0.32695700  1.0
  O  O28  1  0.47248500  0.33048600  0.23964800  1.0
  O  O29  1  0.92304300  0.68939700  0.69046100  1.0
  O  O30  1  0.92462800  0.02521700  0.77742600  1.0
  O  O31  1  0.03224400  0.78056200  0.91337100  1.0
  O  O32  1  0.55290100  0.55953900  0.56060300  1.0
  O  O33  1  0.56060300  0.32695700  0.55290100  1.0
  O  O34  1  0.68939700  0.92304300  0.69709900  1.0
  O  O35  1  0.69709900  0.69046100  0.68939700  1.0
  O  O36  1  0.21775600  0.46943800  0.33662900  1.0
  O  O37  1  0.32537200  0.22478300  0.47257400  1.0
  O  O38  1  0.32695700  0.56060300  0.55953900  1.0
  O  O39  1  0.77751600  0.91951400  0.01035200  1.0
  O  O40  1  0.69046100  0.69709900  0.92304300  1.0
  O  O41  1  0.46943800  0.21775600  0.97617700  1.0
  O  O42  1  0.33048600  0.47248500  0.95738200  1.0
  O  O43  1  0.29261800  0.01035200  0.91951400  1.0
  O  O44  1  0.22478300  0.32537200  0.97727100  1.0
  O  O45  1  0.01035200  0.29261800  0.77751500  1.0
  O  O46  1  0.47257400  0.97727100  0.32537200  1.0
  O  O47  1  0.33662900  0.97617700  0.21775600  1.0
  O  O48  1  0.97727100  0.47257400  0.22478300  1.0
  O  O49  1  0.97617700  0.33662900  0.46943800  1.0

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