| JARVIS-ID:JVASP-28596 | Functional:optB88-vdW | Primitive cell | Primitive cell | Conventional cell | Conventional cell |
| Chemical formula:MoWSe3S | Formation energy/atom (eV):-0.651 | a 3.292 Å | α:90.043 ° | a 5.703 Å | α:90.0 ° |
| Space-group :Cm, 8 | Relaxed energy/atom (eV):-4.9795 | b 3.293 Å | β:90.0 ° | b 3.292 Å | β:90.049 ° |
| Calculation type:Bulk | SCF bandgap (eV):0.468 | c 32.595 Å | γ:119.998 ° | c 32.595 Å | γ:90.0 ° |
| Crystal system:monoclinic | Point group:m | Density (gcm-3):5.96 | Volume (Å3):306.01 | nAtoms_prim:12 | nAtoms_conv:24 |
Calculations are done using VASP software [Source-code]. Convergence on KPOINTS [Source-code] and ENCUT [Source-code] 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 (number of ionic steps, NSW=1 ). However, for very accurate calculations, NSW>1 might be needed.
The following shows the X-ray diffraction (XRD)[Source-code] pattern and the Radial distribution function (RDF) plots [Source-code]. XRD peaks should be comparable to experiments for bulk structures. Relative intensities may differ. For mono- and multi-layer structures , we take the z-dimension during DFT calculation for XRD calculations, which may differ from the experimental set-up.
The following plot shows the plane averaged electrostatic potential (ionic+Hartree) along x, y and z-directions. The red line shows the Fermi-energy while the green line shows the maximum value of the electrostatic potential. For slab structures (with vacuum along z-direction), the difference in these two values can be used to calculate work-function of the material.
Below we show results from spin-orbit coupling (SOC) based spillage calculations using wavefunctions of spin-orbit and non-spin-orbit bandstructure calculations. a) non-SOC band structure and b) SOC band structure, c) non-SOC projected band structure and d) SOC projected band structure, projecting onto highest energy orbital of most electronegative atom in the system (assuming the orbital forms the valence band-maximum). e) Spillage, as a function of momentum, k. f) Table of bandgaps and spillage information. Generally, spillage values greater than 0.5 and indirect gap close to zero indicate topological materials.
Spin-orbit spillage is: 0.067
The orbital magnetic moment was obtained after SCF run. This is not a DFT+U calculation, hence the data could be used to predict zero or non-zero magnetic moment nature of the material only.
Total magnetic moment: 0.0002 μB
Magnetic moment per atom: 1.66666666667e-05 μB
| Elements | s | p | d | tot |
| Mo | -0.0 | -0.0 | -0.002 | -0.002 |
| Mo | -0.0 | -0.0 | -0.003 | -0.003 |
| W | -0.0 | -0.0 | -0.002 | -0.002 |
| W | 0.0 | -0.0 | -0.002 | -0.002 |
| Se | 0.0 | 0.001 | -0.0 | 0.001 |
| Se | 0.0 | 0.001 | -0.0 | 0.001 |
| Se | 0.0 | 0.001 | -0.0 | 0.001 |
| Se | 0.0 | 0.001 | -0.0 | 0.001 |
| Se | 0.0 | 0.001 | -0.0 | 0.001 |
| Se | 0.0 | 0.001 | -0.0 | 0.001 |
| S | 0.0 | 0.001 | 0.0 | 0.001 |
| S | 0.0 | 0.001 | 0.0 | 0.001 |
Links to other databases or papers are provided below