Lithium arsenate (LiAsO₃) is an inorganic semiconductor compound belonging to the lithium salt family, characterized by a crystalline structure combining lithium, arsenic, and oxygen elements. This material is primarily investigated in research contexts for photonic and electrochemical applications, particularly in nonlinear optics and solid-state battery research, where its unique ionic and electronic properties offer potential advantages over conventional alternatives. LiAsO₃ represents an emerging material in the broader lithium compound space, with applications driven by its semiconducting behavior and crystal structure suitable for specialized electrochemical or optical device engineering.
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| Property | Value | Unit | Conditions | Source | |
|---|---|---|---|---|---|
Bulk Modulus(K) | 112.7 | GPa | DFT · OptB88vdW | ||
Poisson's Ratio(ν) | 0.3000 | - | DFT · OptB88vdW | ||
Shear Modulus(G) | 64.21 | GPa | DFT · OptB88vdW |
| Property | Value | Unit | Conditions | Source | |
|---|---|---|---|---|---|
Density(ρ) | 4.415 | kg/m³ | DFT · OptB88vdW |
| Property | Value | Unit | Conditions | Source | |
|---|---|---|---|---|---|
Band Gap(Eg)3 entries | 1.977 | eV | DFT · PBE | ||
| ↳ | 0.000 | eV | DFT · GLLB-SC | ||
| ↳ | 3.557 | eV | DFT · OptB88vdW | ||
Dielectric Constant (Relative Permittivity)(εr)2 entries | 11.35 | - | DFT · PBE | ||
| ↳ | 7.245 range 3.621–10.87median of 2 measurements | - | DFT · PBEsol | ||
High-Frequency Dielectric Constant (ε∞)(ε∞) | 3.932 | - | DFT · OptB88vdW | ||
Electronic Dielectric Tensor(ε∞) | Matrix (redacted) | - | DFT · PBE | ||
Total Dielectric Tensor(ε) | Matrix (redacted) | - | DFT · PBE | ||
Magnetic Moment(μB)2 entries | -0.000126 | μB | DFT | ||
| ↳ | 0.000 | µB | DFT · OptB88vdW | ||
Thermoelectric Power Factor(PF)2 entries | 0.000849 | W/(m·K²) | DFT · OptB88vdW · n-type · 1e20 cm⁻³ · 327°C | ||
| ↳ | 0.000802 | W/(m·K²) | DFT · OptB88vdW · p-type · 1e20 cm⁻³ · 327°C | ||
Seebeck Coefficient(S)2 entries | -144.1 | μV/K | DFT · OptB88vdW · n-type · 1e20 cm⁻³ · 327°C | ||
| ↳ | 450.2 | μV/K | DFT · OptB88vdW · p-type · 1e20 cm⁻³ · 327°C | ||
Spectroscopic Limited Maximum Efficiency (SLME)(SLME) | 15.63 | % | DFT · TBmBJ |
| Property | Value | Unit | Conditions | Source | |
|---|---|---|---|---|---|
Energy Above Hull(ΔEhull) | 0.000 | eV/atom | DFT · OptB88vdW | ||
Formation Energy(ΔHf)3 entries | -1.660 | eV/atom | DFT | ||
| ↳ | 0.7200 | eV/atom | DFT | ||
| ↳ | -1.681 | 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