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Structural formula: Ga1 Ag1 P2 Se6

Functional: optB88-vDW

Space group : P312

Calculation type: 1L

JARVIS ID: JVASP-7021

Formation energy/atom (eV): -0.109

Relaxed energy/atom (eV): -1.9177

Primitive cell lattice parameters

a 6.429 Å , b 6.429 Å , c 27.952 Å

α 90.0 ° , β 90.0 ° , γ 120.0 °

Conventional cell lattice parameters

a 6.429 Å , b 6.429 Å , c 27.952 Å

α 90.0 ° , β 90.0 ° , γ 120.0 °

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.

-0.002 μ_B

Reference

mp-7008-1L
mp-7008

ICSD-ID: 71971