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Structural formula: Zn2 W4 O10

Functional: optB88-vDW

Space group : Cmcm

Calculation type: Bulk

JARVIS ID: JVASP-10348

Formation energy/atom (eV): -1.637

Relaxed energy/atom (eV): -5.8652

Primitive cell lattice parameters

a 3.514 Å , b 5.955 Å , c 10.929 Å

α 90.0 ° , β 90.0 ° , γ 107.157 °

Conventional cell lattice parameters

a 3.514 Å , b 11.381 Å , c 10.929 Å

α 90.0 ° , β 90.0 ° , γ 90.0 °

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Convergence

Calculations are done using VASP software. Convergence on KPOINTS and ENCUT is done with respect to total energy of the system within 0.001 eV tolerance. Please note convergence on KPOINTS and ENCUT is generally done for target properties, but here we assume energy-convergence with 0.001 eV should be sufficient for other properties also. The points on the curves are obtained with single-point calculation (nuber of ionic steps,NSW=1). However, for very accurate calculations, NSW>1 might be needed.

Structural analysis

The following shows the X-ray diffraction (XRD) pattern and the Radial distribution function (RDF) plots. XRD peaks should be comparable to experiments for bulk structures. Relative intensities may differ.

Magnetic moment

The orbital magnetic moment was obtained after SCF run. Please note no DFT+U parameters were taken into account.

1.980 μB

Reference


mvc-8379
mvc-8379 MP link