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Structural formula: Ca1 Th1 Br6

Functional: optB88-vDW

Space group : Pmm2

Calculation type: 1L

JARVIS ID: JVASP-13609

Formation energy/atom (eV): -1.799

Relaxed energy/atom (eV): -2.203

Primitive cell lattice parameters

a 4.151 Å , b 9.166 Å , c 26.808 Å

α 90.0 ° , β 90.0 ° , γ 90.0 °

Conventional cell lattice parameters

a 4.151 Å , b 9.166 Å , c 26.808 Å

α 90.0 ° , β 90.0 ° , γ 90.0 °

Download input files

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.

-0.000 μB

Reference


mp-29015-1L
mp-29015-1L

ICSD-ID: None