hR4-XeO3 (Direct)

hR4–XeO₃ (Direct)

Image of hR4–XeO₃ (Direct), generated by Vesta

Lattice Vectors:

\[\begin{split}a_1 &= 0.6440301522~\hat{x} + 0.3718309817~\hat{y} + 0.6685558197~\hat{z}\\ a_2 &= -0.6440301522~\hat{x} + 0.3718309817~\hat{y} + 0.6685558197~\hat{z}\\ a_3 &= -0.7436619635~\hat{y} + 0.6685558197~\hat{z}\\\end{split}\]

Space Group: 146

Point Group of Structure: \(3\)

Structure DOI: https://doi.org/10.1021/acs.inorgchem.6b02371

Source: Inorganic Crystallographic Database #253590

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 Atlas for \(\varepsilon = 10\)

Gap Atlas for \(\varepsilon\) = 10 across filling fraction \(\phi\) and frequency \(\omega\).

Gap Atlas for \(\varepsilon = 8\)

Gap Atlas for \(\varepsilon\) = 8 across filling fraction \(\phi\) and frequency \(\omega\).

Gap between Bands 13-14

Below is the band structure and isosurface of hR4–XeO₃ (Direct) at dielectric contrast \(\varepsilon = 16\), radius \(r = 0.25\) and filling fraction \(\phi = 0.266\).

Band Structure across first Brillouin Zone.

View along \(a_1\).

Gap between Bands 14-15

Below is the band structure and isosurface of hR4–XeO₃ (Direct) at dielectric contrast \(\varepsilon = 16\), radius \(r = 0.21\) and filling fraction \(\phi = 0.162\).

Band Structure across first Brillouin Zone.

View along \(a_1\).

Gap between Bands 16-17

Below is the band structure and isosurface of hR4–XeO₃ (Direct) at dielectric contrast \(\varepsilon = 16\), radius \(r = 0.23\) and filling fraction \(\phi = 0.211\).

Band Structure across first Brillouin Zone.

View along \(a_1\).