| JARVIS-ID:JVASP-30534 | Functional:optB88-vdW | Primitive cell | Primitive cell | Conventional cell | Conventional cell |
| Chemical formula:MgFe4O9 | Formation energy/atom (eV):-1.308 | a 4.485 Å | α:89.998 ° | a 8.248 Å | α:90.0 ° |
| Space-group :P4/n, 85 | Relaxed energy/atom (eV):-4.5926 | b 8.248 Å | β:89.996 ° | b 8.248 Å | β:90.0 ° |
| Calculation type:Bulk | SCF bandgap (eV):0.0 | c 8.248 Å | γ:90.001 ° | c 4.485 Å | γ:90.0 ° |
| Crystal system:tetragonal | Point group:4/m | Density (gcm-3):4.26 | Volume (Å3):305.08 | nAtoms_prim:28 | nAtoms_conv:28 |
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
Incident photon energy dependence of optical is shown below [Source-code]. Only interband optical transitions are taken into account.Please note the underestimatation of band-gap problem with DFT will reflect in the spectra as well. For very accurate optical properties GW/BSE calculation would be needed, which is yet to be done because of their very high computational cost. Optical properties for mono-/multi-layer materials were rescaled with the actual thickness to simulation z-box ratio. Absorption coeffiecient is in cm-1 unit. Also, ionic contributions were neglected.
Dense k-mesh based bandgap is : 0.0329 eV
Static real-parts of dielectric function in x,y,z: 40.13,184.62,184.58
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: 19.7386 μB
Magnetic moment per atom: 0.70495 μB
| Elements | s | p | d | tot |
| Mg | 0.007 | 0.007 | 0.004 | 0.019 |
| Mg | 0.007 | 0.007 | 0.004 | 0.019 |
| Fe | 0.013 | 0.021 | 1.887 | 1.921 |
| Fe | 0.013 | 0.021 | 1.888 | 1.923 |
| Fe | 0.013 | 0.021 | 1.888 | 1.922 |
| Fe | 0.013 | 0.021 | 1.89 | 1.924 |
| Fe | 0.013 | 0.021 | 1.89 | 1.924 |
| Fe | 0.013 | 0.021 | 1.888 | 1.922 |
| Fe | 0.013 | 0.021 | 1.887 | 1.921 |
| Fe | 0.013 | 0.021 | 1.888 | 1.922 |
| O | 0.019 | 0.019 | 0.0 | 0.038 |
| O | 0.019 | 0.019 | 0.0 | 0.038 |
| O | 0.007 | 0.366 | 0.0 | 0.373 |
| O | 0.007 | 0.366 | 0.0 | 0.373 |
| O | 0.007 | 0.366 | 0.0 | 0.373 |
| O | 0.007 | 0.366 | 0.0 | 0.373 |
| O | 0.007 | 0.366 | 0.0 | 0.373 |
| O | 0.007 | 0.366 | 0.0 | 0.373 |
| O | 0.007 | 0.366 | 0.0 | 0.373 |
| O | 0.007 | 0.366 | 0.0 | 0.373 |
| O | 0.01 | -0.01 | 0.0 | 0.0 |
| O | 0.01 | -0.01 | 0.0 | 0.0 |
| O | 0.01 | -0.01 | 0.0 | 0.0 |
| O | 0.01 | -0.01 | 0.0 | 0.0 |
| O | 0.01 | -0.01 | 0.0 | 0.0 |
| O | 0.01 | -0.01 | 0.0 | 0.0 |
| O | 0.01 | -0.01 | 0.0 | 0.0 |
| O | 0.01 | -0.01 | 0.0 | 0.0 |
Links to other databases or papers are provided below
mvc-10701