BaHfS3 is a barium hafnium sulfide ceramic compound belonging to the perovskite sulfide family, a class of materials being investigated for their unique electrical and thermal properties at high temperatures. This is a research-phase compound with limited commercial deployment; it represents exploratory work in sulfide ceramics that could potentially serve applications requiring refractory behavior, ionic conductivity, or optoelectronic function where traditional oxides fall short. The hafnium and barium combination suggests potential applications in high-temperature structural components, solid-state electrolytes, or specialized optical/thermal systems, though engineering adoption awaits further development and property validation.
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| Property | Value | Unit | Conditions | Source | |
|---|---|---|---|---|---|
Bulk Modulus(K) | 81.09 | GPa | DFT · OptB88vdW | ||
Poisson's Ratio(ν) | 0.2600 | - | DFT · OptB88vdW | ||
Shear Modulus(G) | 47.13 | GPa | DFT · OptB88vdW |
| Property | Value | Unit | Conditions | Source | |
|---|---|---|---|---|---|
Density(ρ) | 5.495 | kg/m³ | DFT · OptB88vdW |
| Property | Value | Unit | Conditions | Source | |
|---|---|---|---|---|---|
Band Gap(Eg)2 entries | 0.8630 | eV | DFT · OptB88vdW | ||
| ↳ | 1.780 | eV | DFT · TBmBJ | ||
Dielectric Constant (Relative Permittivity)(εr) | 126 | - | DFT · OptB88vdW | ||
High-Frequency Dielectric Constant (ε∞)(ε∞)2 entries | 7.807 | - | DFT · OptB88vdW | ||
| ↳ | 6.449 | - | DFT · TBmBJ | ||
Electron Effective Mass(m*e) | 0.7000 | me | DFT · OptB88vdW · 27°C | ||
Hole Effective Mass(m*h) | 1.023 | me | DFT · OptB88vdW · 27°C | ||
Magnetic Moment(μB) | 0.000 | µB | DFT · OptB88vdW | ||
Piezoelectric Modulus(eij) | 0.00230 | C/m² | DFT · OptB88vdW | ||
Thermoelectric Power Factor(PF)2 entries | 0.00115 | W/(m·K²) | DFT · OptB88vdW · n-type · 1e20 cm⁻³ · 327°C | ||
| ↳ | 0.00118 | W/(m·K²) | DFT · OptB88vdW · p-type · 1e20 cm⁻³ · 327°C | ||
Seebeck Coefficient(S)2 entries | -150.4 | μV/K | DFT · OptB88vdW · n-type · 1e20 cm⁻³ · 327°C | ||
| ↳ | 197.1 | μV/K | DFT · OptB88vdW · p-type · 1e20 cm⁻³ · 327°C | ||
Spectroscopic Limited Maximum Efficiency (SLME)(SLME) | 27.71 | % | DFT · TBmBJ |
| Property | Value | Unit | Conditions | Source | |
|---|---|---|---|---|---|
Energy Above Hull(ΔEhull) | 0.02900 | eV/atom | DFT · OptB88vdW | ||
Formation Energy(ΔHf) | -1.994 | eV/atom | DFT · OptB88vdW |
Reference data from cited sources. Not verified or certified by MatWorld Inc. Verify against the source before use in design. Terms: engineering data