Final Magnetic Moment0.000 μBCalculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit. |
Magnetic OrderingUnknown |
Formation Energy / Atom-1.228 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.022 eVThe energy of decomposition of this material into the set of most stable materials at this chemical composition, in eV/atom. Stability is tested against all potential chemical combinations that result in the material's composition. For example, a Co2O3 structure would be tested for decomposition against other Co2O3 structures, against Co and O2 mixtures, and against CoO and O2 mixtures. |
Density5.17 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToSc2Te3 |
Band Gap0.000 eVIn general, band gaps computed with common exchange-correlation functionals such as the LDA and GGA are severely underestimated. Typically the disagreement is reported to be ~50% in the literature. Some internal testing by the Materials Project supports these statements; typically, we find that band gaps are underestimated by ~40%. We additionally find that several known insulators are predicted to be metallic. |
Hermann MauguinFddd [70] |
HallF 2 2 1d |
Point Groupmmm |
Crystal Systemorthorhombic |
sign indicates spin ↑ ↓
Calculated powder diffraction pattern; note that peak spacings may be affected due to inaccuracies in calculated cell volume, which is typically overestimated on average by 3% (+/- 6%)
Select an element to display a spectrum averaged over all sites of that element in the structure.
Apply Gaussian smoothing:
Download spectra for every symmetrically equivalent absorption site in the structure.
Download FEFF Input parameters.
substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
CdS (mp-672) | <1 0 0> | <0 0 1> | 293.4 |
Ag (mp-124) | <1 1 0> | <0 0 1> | 97.8 |
LiNbO3 (mp-3731) | <1 0 0> | <0 0 1> | 293.4 |
LiGaO2 (mp-5854) | <0 1 1> | <0 0 1> | 293.4 |
CdTe (mp-406) | <1 1 0> | <0 0 1> | 195.6 |
TeO2 (mp-2125) | <1 0 0> | <0 0 1> | 293.4 |
Fe3O4 (mp-19306) | <1 1 0> | <0 0 1> | 97.8 |
SiC (mp-8062) | <1 1 0> | <0 0 1> | 293.4 |
C (mp-66) | <1 1 0> | <0 0 1> | 195.6 |
MgAl2O4 (mp-3536) | <1 1 0> | <0 0 1> | 97.8 |
PbS (mp-21276) | <1 1 0> | <0 0 1> | 97.8 |
Cu (mp-30) | <1 1 0> | <0 0 1> | 293.4 |
Ge (mp-32) | <1 1 0> | <0 0 1> | 97.8 |
InP (mp-20351) | <1 1 0> | <0 0 1> | 97.8 |
Ni (mp-23) | <1 1 0> | <0 0 1> | 293.4 |
InSb (mp-20012) | <1 1 0> | <0 0 1> | 195.6 |
Ga2O3 (mp-886) | <1 0 0> | <0 0 1> | 293.4 |
Ga2O3 (mp-886) | <1 1 0> | <0 0 1> | 293.4 |
Au (mp-81) | <1 1 0> | <0 0 1> | 97.8 |
A full elastic tensor has not been calculated for this material. Registered users can view statistical-learning-based predictions of this material's bulk and shear moduli.
Once you have registered you can also "vote" for full calculation of this material's elastic properties.
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
LiAl2FeO6 (mp-770071) | 0.6392 | 0.126 | 4 |
LiV2CrO6 (mp-849360) | 0.5713 | 0.101 | 4 |
Li2Mn3Cr3O12 (mp-850956) | 0.5627 | 0.067 | 4 |
Li2Ti3V3O12 (mp-763640) | 0.5479 | 0.095 | 4 |
Li2Mn3(FeO4)3 (mp-767665) | 0.6050 | 0.101 | 4 |
Sc2S3 (mp-684969) | 0.1722 | 0.004 | 2 |
Sc2S3 (mp-401) | 0.2405 | 0.000 | 2 |
Ho2Se3 (mp-9824) | 0.2257 | 0.000 | 2 |
Er2Te3 (mp-14643) | 0.0532 | 0.000 | 2 |
Er2Se3 (mp-209) | 0.2199 | 0.000 | 2 |
Li3ErBr6 (mp-37873) | 0.2339 | 0.000 | 3 |
Li3InCl6 (mp-676109) | 0.4218 | 0.000 | 3 |
Li3ScCl6 (mp-686004) | 0.3075 | 0.004 | 3 |
Na3GdI6 (mp-675237) | 0.2130 | 0.000 | 3 |
Li3VF6 (mp-765499) | 0.4217 | 0.086 | 3 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-points42 |
U Values-- |
PseudopotentialsVASP PAW: Sc_sv Te |
Final Energy/Atom-5.6461 eV |
Corrected Energy-112.9215 eV
-112.9215 eV = -112.9215 eV (uncorrected energy)
|
Displaying lattice parameters for primitive cell; note that calculated cell volumes are typically overestimated on average by 3% (+/- 6%). Note the primitive cell may appear less symmetric than the conventional cell representation (see "Structure Type" selector below the 3d structure)