| JARVIS-ID:JVASP-29747 | Functional:optB88-vdW | Primitive cell | Primitive cell | Conventional cell | Conventional cell |
| Chemical formula:Ga2Fe2S5 | Formation energy/atom (eV):-0.485 | a 15.153 Å | α:13.719 ° | a 3.62 Å | α:90.0 ° |
| Space-group :R-3m, 166 | Relaxed energy/atom (eV):-2.7593 | b 15.153 Å | β:13.719 ° | b 3.62 Å | β:90.0 ° |
| Calculation type:Bulk | SCF bandgap (eV):0.013 | c 15.153 Å | γ:13.719 ° | c 45.026 Å | γ:120.0 ° |
| Crystal system:trigonal | Point group:-3m | Density (gcm-3):4.01 | Volume (Å3):170.29 | nAtoms_prim:9 | nAtoms_conv:27 |
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): 0.001I
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.
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 : 0.0131 eV
Static real-parts of dielectric function in x,y,z: 71.08,71.49,29.74
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: 7.1825 μB
Magnetic moment per atom: 0.798055555556 μB
| Elements | s | p | d | tot |
| Ga | 0.006 | 0.009 | 0.004 | 0.018 |
| Ga | 0.006 | 0.009 | 0.004 | 0.018 |
| Fe | 0.031 | 0.031 | 3.087 | 3.149 |
| Fe | 0.031 | 0.031 | 3.087 | 3.149 |
| S | 0.0 | 0.015 | 0.0 | 0.015 |
| S | 0.025 | 0.095 | 0.0 | 0.12 |
| S | 0.0 | 0.015 | 0.0 | 0.015 |
| S | 0.025 | 0.095 | 0.0 | 0.12 |
| S | 0.03 | 0.119 | 0.0 | 0.149 |
Links to other databases or papers are provided below
ICSD-ID: 36243
AFLOW link