| JARVIS-ID:JVASP-30678 | Functional:optB88-vdW | Primitive cell | Primitive cell | Conventional cell | Conventional cell |
| Chemical formula:Mo2O5 | Formation energy/atom (eV):-2.112 | a 3.74 Å | α:90.001 ° | a 3.74 Å | α:90.0 ° |
| Space-group :Cmmm, 65 | Relaxed energy/atom (eV):-6.6807 | b 3.799 Å | β:89.999 ° | b 13.043 Å | β:90.0 ° |
| Calculation type:Bulk | SCF bandgap (eV):0.007 | c 13.043 Å | γ:89.999 ° | c 3.799 Å | γ:90.0 ° |
| Crystal system:orthorhombic | Point group:mmm | Density (gcm-3):4.87 | Volume (Å3):185.34 | nAtoms_prim:14 | nAtoms_conv:14 |
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): 0.006I
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: 1.035
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 |
| Mo | 0.0 | 0.0 | -0.0 | 0.0 |
| Mo | -0.0 | 0.0 | -0.0 | -0.0 |
| Mo | -0.0 | -0.0 | -0.0 | -0.0 |
| Mo | -0.0 | 0.0 | -0.0 | -0.0 |
| O | -0.0 | 0.0 | 0.0 | -0.0 |
| O | -0.0 | 0.0 | 0.0 | -0.0 |
| O | -0.0 | -0.0 | 0.0 | -0.0 |
| O | -0.0 | -0.0 | 0.0 | -0.0 |
| O | 0.0 | 0.0 | 0.0 | 0.0 |
| O | 0.0 | 0.0 | 0.0 | 0.0 |
| O | 0.0 | -0.0 | 0.0 | -0.0 |
| O | 0.0 | 0.0 | 0.0 | 0.0 |
| O | 0.0 | 0.0 | 0.0 | 0.0 |
| O | -0.0 | -0.0 | 0.0 | -0.0 |
Links to other databases or papers are provided below
mvc-4607