hP72-TiH8C4NO10 (Direct)

hP72–TiH₈C₄NO₁₀ (Direct)

Image of hP72–TiH₈C₄NO₁₀ (Direct), generated by Vesta

Lattice Vectors:

\[\begin{split}a_1 &= ~\hat{x}\\ a_2 &= -1/2~\hat{x} + \sqrt{3}/\sqrt{4}~\hat{y}\\ a_3 &= 1.218592682~\hat{z}\\\end{split}\]

Space Group: 181

Point Group of Structure: \(622\)

Structure DOI: https://doi.org/10.1107/S0108768195012900

Source: Crystallographic Open Database #2101509

MPB Epsilon Input File: Download

Gap Atlas for \(\varepsilon = 16\)

Gap Atlas for \(\varepsilon\) = 16 across filling fraction \(\phi\) and frequency \(\omega\).

Gap Atlas for \(\varepsilon = 14\)

Gap Atlas for \(\varepsilon\) = 14 across filling fraction \(\phi\) and frequency \(\omega\).

Gap Atlas for \(\varepsilon = 12\)

Gap Atlas for \(\varepsilon\) = 12 across filling fraction \(\phi\) and frequency \(\omega\).

Gap between Bands 18-19

Below is the band structure and isosurface of hP72–TiH₈C₄NO₁₀ (Direct) at dielectric contrast \(\varepsilon = 16\), radius \(r = 0.12\) and filling fraction \(\phi = 0.39\).

Band Structure across first Brillouin Zone.

View along \(a_1\).