JVASP-26042_TlCr5S8
JARVIS-ID:JVASP-26042 Functional:optB88-vdW Primitive cell Primitive cell Conventional cell Conventional cell
Chemical formula:TlCr5S8 Formation energy/atom (eV):-0.76 a 3.483 Å α:104.755 ° a 17.927 Å α:90.0 °
Space-group :C2/m, 12 Relaxed energy/atom (eV):-4.4053 b 8.64 Å β:100.996 ° b 3.483 Å β:105.038 °
Calculation type:Bulk SCF bandgap (eV):0.16 c 9.131 Å γ:90.0 ° c 8.64 Å γ:90.0 °
Crystal system:monoclinic Point group:2/m Density (gcm-3):4.59 Volume (3):260.55 nAtoms_prim:14 nAtoms_conv:28
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Convergence [Reference]

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.


Structural analysis [Reference]

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.


Electrostatic potential [Reference]

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.


Magnetic moment [Reference]

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: 14.9673 μB

Magnetic moment per atom: 1.06909285714 μB

Magnetization
Elementsspdtot
Tl-0.0020.014-0.00.012
Cr0.0290.0342.8162.879
Cr0.0270.0292.8482.904
Cr0.0270.0292.8482.904
Cr0.0260.0292.8582.913
Cr0.0260.0292.8582.913
S-0.004-0.0930.0-0.096
S-0.004-0.0930.0-0.096
S-0.002-0.0550.0-0.057
S-0.002-0.0550.0-0.057
S-0.003-0.0740.0-0.076
S-0.003-0.0740.0-0.076
S-0.005-0.0730.0-0.077
S-0.005-0.0730.0-0.077

See also

Links to other databases or papers are provided below


mp-541823

ICSD-ID: 78157

AFLOW link

MP link
mp-541823

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