| JARVIS-ID:JVASP-30552 | Functional:optB88-vdW | Primitive cell | Primitive cell | Conventional cell | Conventional cell |
| Chemical formula:MgCo2S5 | Formation energy/atom (eV):-0.535 | a 3.563 Å | α:90.013 ° | a 3.563 Å | α:90.0 ° |
| Space-group :Pmmn, 59 | Relaxed energy/atom (eV):-3.0512 | b 6.393 Å | β:90.0 ° | b 6.393 Å | β:90.0 ° |
| Calculation type:Bulk | SCF bandgap (eV):0.002 | c 13.221 Å | γ:89.999 ° | c 13.221 Å | γ:90.0 ° |
| Crystal system:orthorhombic | Point group:mmm | Density (gcm-3):3.34 | Volume (Å3):301.1 | nAtoms_prim:16 | nAtoms_conv:16 |
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 shows the electronic density of states and bandstructure [Source-code]. DFT is generally predicted to underestimate bandgap of materials. Accurate band-gaps are obtained with higher level methods (with high computational requirement) such as HSE, GW , which are under progress. If available, MBJ data should be comparable to experiments also. Total DOS, Orbital DOS and Element dos [Source-code] buttons are provided for density of states options. Energy is rescaled to make Fermi-energy zero. In the bandstructure plot [Source-code], spin up is shown with blue lines while spin down are shown with red lines. Non-degenerate spin-up and spin-down states (if applicable) would imply a net orbital magnetic moment in the system. Fermi-occupation tolerance for bandgap calculation is chosen as 0.001.
High-symmetry kpoints based bandgap (eV): 0.004I
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.
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: -0.0 μB
Magnetic moment per atom: -0.0 μB
| Elements | s | p | d | tot |
| Mg | -0.0 | -0.0 | -0.0 | -0.0 |
| Mg | -0.0 | -0.0 | -0.0 | -0.0 |
| Co | 0.0 | -0.0 | -0.0 | -0.0 |
| Co | -0.0 | -0.0 | 0.0 | 0.0 |
| Co | -0.0 | -0.0 | -0.0 | -0.0 |
| Co | 0.0 | -0.0 | -0.0 | -0.0 |
| S | 0.0 | -0.0 | 0.0 | -0.0 |
| S | 0.0 | 0.0 | 0.0 | 0.0 |
| S | -0.0 | -0.0 | 0.0 | -0.0 |
| S | 0.0 | -0.0 | 0.0 | -0.0 |
| S | 0.0 | -0.0 | 0.0 | 0.0 |
| S | 0.0 | 0.0 | 0.0 | 0.0 |
| S | 0.0 | -0.0 | 0.0 | -0.0 |
| S | 0.0 | -0.0 | 0.0 | -0.0 |
| S | 0.0 | -0.0 | 0.0 | -0.0 |
| S | 0.0 | 0.0 | 0.0 | 0.0 |
Links to other databases or papers are provided below
mvc-11317