Ba2ZrS4 — Properties & Data | MatWorld

Ba2ZrS4

Name: Ba2ZrS4
Brand: MatWorld

metal

· Ba2ZrS4

Ba2ZrS4 is a barium zirconium sulfide compound belonging to the ternary metal chalcogenide family, synthesized primarily for research applications rather than established industrial production. This material is of interest in solid-state chemistry and materials science due to its layered crystal structure and moderate mechanical properties, with potential applications in thermoelectric devices, photovoltaic absorbers, and solid-state electrolytes where sulfide-based compounds offer advantages in ionic conductivity or band-gap engineering. The relatively low exfoliation energy suggests this compound may be amenable to mechanical or chemical exfoliation into lower-dimensional forms, making it attractive for exploratory work in 2D materials and heterostructure applications.

Research and developmentThermoelectric materialsSolid-state electrolytesPhotovoltaic absorbers2D materials explorationChalcogenide compound studies

Compliance & Regulations

?EAR?Conflict Free?RoHS?REACH?TSCA?Prop 65

Units:

si imperial

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Method

Property	Value	Unit	Conditions
Bulk Modulus(K)2 entries	55.63	GPa	DFT
↳	60.30	GPa	DFT · OptB88vdW
Exfoliation Energy(Eexf)	221.5	meV/atom	DFT · OptB88vdW
Poisson's Ratio(ν)	0.2900	-	DFT · OptB88vdW
Shear Modulus(G)2 entries	28.39	GPa	DFT
↳	32.10	GPa	DFT · OptB88vdW

N entriesMultiple entries per property — large groups are collapsed; click a summary row to expand. Use filters above to narrow by form, heat treatment, basis, or test environment.

Verified Unverified Low confidence (<80%) Link to source

Property	Value	Unit	Conditions	Source
Density(ρ)	4.178	kg/m³	DFT · OptB88vdW

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Method

Carrier

Property	Value	Unit	Conditions
Band Gap(Eg)2 entries	0.6720	eV	DFT · OptB88vdW
↳	1.007	eV	DFT · TBmBJ
Dielectric Constant (Relative Permittivity)(εr)	35.84 range 8.308–63.36median of 2 measurements	-	DFT · PBEsol
High-Frequency Dielectric Constant (ε∞)(ε∞)2 entries	7.846	-	DFT · OptB88vdW
↳	6.242	-	DFT · TBmBJ
Magnetic Moment(μB)	0.000	µB	DFT · OptB88vdW
Thermoelectric Power Factor(PF)2 entries	0.00120	W/(m·K²)	DFT · OptB88vdW · n-type · 1e20 cm⁻³ · 327°C
↳	0.00205	W/(m·K²)	DFT · OptB88vdW · p-type · 1e20 cm⁻³ · 327°C
Seebeck Coefficient(S)2 entries	-97.82	μV/K	DFT · OptB88vdW · n-type · 1e20 cm⁻³ · 327°C
↳	323.8	μV/K	DFT · OptB88vdW · p-type · 1e20 cm⁻³ · 327°C
Spectroscopic Limited Maximum Efficiency (SLME)(SLME)	31.95	%	DFT · TBmBJ

N entriesMultiple entries per property — large groups are collapsed; click a summary row to expand. Use filters above to narrow by form, heat treatment, basis, or test environment.

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Property	Value	Unit	Conditions	Source
Energy Above Hull(ΔEhull)	0.00410	eV/atom	DFT · OptB88vdW
Formation Energy(ΔHf)	-2.090	eV/atom	DFT · OptB88vdW

Verified Unverified Low confidence (<80%) Link to source

Reference data from cited sources. Not verified or certified by MatWorld Inc. Verify against the source before use in design. Terms: engineering data

Regulatory Screening

Environmental

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RoHS, REACH, and Prop 65 statuses are validated against official substance lists (ECHA SVHC Candidate List, OEHHA Prop 65, RoHS Annex II). Other regulations are estimated from composition and material classification. All screening is a starting point for due diligence — always verify with your supplier before making compliance decisions.

Ba2ZrS4

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