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 OrderingNM |
Formation Energy / Atom-0.858 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.042 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. |
Density4.51 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToInS + In2S3 |
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 MauguinFd3m [227] |
HallF 4d 2 3 1d |
Point Groupm3m |
Crystal Systemcubic |
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%)
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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
GaN (mp-804) | <1 1 0> | <1 1 0> | 176.2 |
GaN (mp-804) | <1 1 1> | <1 0 0> | 124.6 |
KCl (mp-23193) | <1 1 0> | <1 1 0> | 176.2 |
DyScO3 (mp-31120) | <0 0 1> | <1 0 0> | 124.6 |
DyScO3 (mp-31120) | <0 1 0> | <1 1 0> | 176.2 |
DyScO3 (mp-31120) | <1 1 0> | <1 0 0> | 124.6 |
MoS2 (mp-1434) | <0 0 1> | <1 1 0> | 176.2 |
GdScO3 (mp-5690) | <0 1 0> | <1 1 0> | 176.2 |
GdScO3 (mp-5690) | <1 1 0> | <1 0 0> | 124.6 |
Mg (mp-153) | <0 0 1> | <1 1 0> | 176.2 |
Mg (mp-153) | <1 0 0> | <1 0 0> | 249.2 |
Mg (mp-153) | <1 1 0> | <1 1 0> | 176.2 |
TbScO3 (mp-31119) | <0 1 0> | <1 1 0> | 176.2 |
TbScO3 (mp-31119) | <1 1 0> | <1 0 0> | 124.6 |
NdGaO3 (mp-3196) | <0 0 1> | <1 0 0> | 124.6 |
NdGaO3 (mp-3196) | <1 0 0> | <1 1 0> | 176.2 |
NdGaO3 (mp-3196) | <1 1 0> | <1 0 0> | 124.6 |
WS2 (mp-224) | <0 0 1> | <1 1 0> | 176.2 |
ZrO2 (mp-2858) | <0 0 1> | <1 0 0> | 249.2 |
YAlO3 (mp-3792) | <0 0 1> | <1 0 0> | 249.2 |
SiC (mp-8062) | <1 0 0> | <1 0 0> | 249.2 |
CsI (mp-614603) | <1 0 0> | <1 0 0> | 124.6 |
CsI (mp-614603) | <1 1 0> | <1 1 0> | 176.2 |
ZnO (mp-2133) | <1 1 1> | <1 0 0> | 124.6 |
SrTiO3 (mp-4651) | <0 0 1> | <1 0 0> | 124.6 |
SrTiO3 (mp-4651) | <1 0 0> | <1 1 0> | 176.2 |
SrTiO3 (mp-4651) | <1 1 0> | <1 0 0> | 124.6 |
LiAlO2 (mp-3427) | <0 0 1> | <1 0 0> | 249.2 |
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.
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material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Cd(InSe2)2 (mp-22587) | 0.0023 | 0.040 | 3 |
VCr2O4 (mp-769865) | 0.0077 | 0.097 | 3 |
Cu(NiO2)2 (mp-769689) | 0.0065 | 0.184 | 3 |
Cu(RhSe2)2 (mp-15614) | 0.0041 | 0.000 | 3 |
MgV2O4 (mp-18900) | 0.0044 | 0.082 | 3 |
Li2V3CrO8 (mp-853131) | 0.0927 | 0.032 | 4 |
Li2TiFe3O8 (mp-850231) | 0.1063 | 0.045 | 4 |
Li2NbV3O8 (mp-774016) | 0.1062 | 0.006 | 4 |
Li2Fe3CuO8 (mp-772689) | 0.1028 | 0.046 | 4 |
Li2V3CoO8 (mp-765546) | 0.0952 | 0.223 | 4 |
Co3Se4 (mp-20456) | 0.0871 | 0.000 | 2 |
Hf3N4 (mp-755988) | 0.0747 | 0.016 | 2 |
Zr3N4 (mp-754381) | 0.0765 | 0.035 | 2 |
Sn3N4 (mp-16031) | 0.0225 | 0.000 | 2 |
Ge3N4 (mp-476) | 0.0595 | 0.109 | 2 |
Li4Cr2Fe3Co3O16 (mp-775698) | 0.3743 | 0.897 | 5 |
Li14Mn22Cr3Cu3O56 (mp-735790) | 0.3480 | 0.014 | 5 |
Li4Mn3Cr3(CuO8)2 (mp-765456) | 0.3448 | 0.069 | 5 |
Li4Cr3Cu3(SbO8)2 (mp-783908) | 0.3696 | 0.035 | 5 |
Li4Cr3Fe3(SbO8)2 (mp-771925) | 0.3666 | 6.495 | 5 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: In_d S |
Final Energy/Atom-4.0220 eV |
Corrected Energy-60.3315 eV
Uncorrected energy = -56.3075 eV
Composition-based energy adjustment (-0.503 eV/atom x 8.0 atoms) = -4.0240 eV
Corrected energy = -60.3315 eV
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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)