Final Magnetic Moment0.020 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-0.226 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.077 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. |
Density4.71 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToHgI + HgI2 |
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 MauguinP4m2 [115] |
HallP 4 2 |
Point Group42m |
Crystal Systemtetragonal |
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%)
substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
LaAlO3 (mp-2920) | <1 1 0> | <1 0 0> | 125.3 |
AlN (mp-661) | <1 0 1> | <1 0 0> | 313.1 |
CeO2 (mp-20194) | <1 1 0> | <1 0 0> | 125.3 |
GaN (mp-804) | <1 0 0> | <1 0 0> | 250.5 |
KCl (mp-23193) | <1 1 0> | <1 1 0> | 177.1 |
KTaO3 (mp-3614) | <1 1 0> | <1 0 0> | 250.5 |
LiF (mp-1138) | <1 0 0> | <1 0 0> | 250.5 |
TePb (mp-19717) | <1 1 0> | <1 0 0> | 62.6 |
TePb (mp-19717) | <1 1 1> | <1 0 0> | 313.1 |
Al (mp-134) | <1 1 0> | <1 0 0> | 250.5 |
LiGaO2 (mp-5854) | <0 1 0> | <1 1 0> | 265.7 |
LiGaO2 (mp-5854) | <1 0 0> | <1 1 0> | 177.1 |
LiGaO2 (mp-5854) | <1 1 0> | <1 0 0> | 250.5 |
CdTe (mp-406) | <1 0 0> | <1 1 0> | 88.6 |
CdTe (mp-406) | <1 1 0> | <1 0 0> | 62.6 |
TiO2 (mp-2657) | <1 0 0> | <1 0 1> | 110.0 |
TiO2 (mp-2657) | <1 0 1> | <1 0 0> | 313.1 |
TiO2 (mp-2657) | <1 1 0> | <1 1 0> | 177.1 |
GdScO3 (mp-5690) | <1 0 1> | <1 0 1> | 110.0 |
Mg (mp-153) | <0 0 1> | <1 0 0> | 313.1 |
Mg (mp-153) | <1 0 1> | <1 1 0> | 265.7 |
PbS (mp-21276) | <1 0 0> | <1 1 0> | 177.1 |
InP (mp-20351) | <1 0 0> | <1 1 0> | 177.1 |
InSb (mp-20012) | <1 0 0> | <1 1 0> | 88.6 |
InSb (mp-20012) | <1 1 0> | <1 0 0> | 62.6 |
NdGaO3 (mp-3196) | <0 1 0> | <1 0 0> | 125.3 |
NdGaO3 (mp-3196) | <0 1 1> | <1 0 0> | 313.1 |
NdGaO3 (mp-3196) | <1 0 1> | <1 0 1> | 110.0 |
MoSe2 (mp-1634) | <1 0 0> | <1 0 0> | 313.1 |
Ga2O3 (mp-886) | <1 0 0> | <1 0 1> | 110.0 |
Si (mp-149) | <1 1 0> | <1 0 0> | 125.3 |
Au (mp-81) | <1 1 0> | <1 1 0> | 265.7 |
WS2 (mp-224) | <1 0 1> | <1 0 0> | 313.1 |
WSe2 (mp-1821) | <1 0 1> | <1 0 0> | 250.5 |
ZrO2 (mp-2858) | <0 0 1> | <1 0 0> | 250.5 |
ZrO2 (mp-2858) | <1 0 0> | <1 0 0> | 250.5 |
SiC (mp-8062) | <1 0 0> | <1 0 0> | 187.9 |
CdWO4 (mp-19387) | <0 1 0> | <1 0 0> | 313.1 |
CdWO4 (mp-19387) | <0 1 1> | <1 0 0> | 313.1 |
CdWO4 (mp-19387) | <1 0 1> | <1 0 1> | 220.1 |
TiO2 (mp-390) | <1 0 0> | <1 0 1> | 110.0 |
TiO2 (mp-390) | <1 1 0> | <1 0 0> | 250.5 |
CsI (mp-614603) | <1 1 0> | <1 1 1> | 253.2 |
MgF2 (mp-1249) | <1 1 0> | <1 0 0> | 62.6 |
ZnO (mp-2133) | <0 0 1> | <1 0 0> | 187.9 |
ZnO (mp-2133) | <1 0 0> | <1 0 0> | 313.1 |
ZnO (mp-2133) | <1 0 1> | <1 0 0> | 313.1 |
SrTiO3 (mp-4651) | <1 0 1> | <1 1 0> | 265.7 |
Cu (mp-30) | <1 0 0> | <1 0 0> | 250.5 |
LaAlO3 (mp-2920) | <0 0 1> | <1 0 0> | 313.1 |
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 |
---|---|---|---|
TlBS2 (mp-8946) | 0.6230 | 0.000 | 3 |
TlBS3 (mp-28809) | 0.6961 | 0.007 | 3 |
Tl2B2Se7 (mp-16183) | 0.6926 | 0.000 | 3 |
GaPS4 (mp-30979) | 0.6473 | 0.000 | 3 |
GaCuI4 (mp-29403) | 0.6563 | 0.000 | 3 |
ZnI2 (mp-27161) | 0.4846 | 0.000 | 2 |
GeS2 (mp-542613) | 0.5436 | 0.000 | 2 |
GeS2 (mp-622213) | 0.4372 | 0.049 | 2 |
SnS2 (mvc-7051) | 0.5663 | 0.065 | 2 |
CeSe2 (mp-1080859) | 0.5616 | 0.505 | 2 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Hg I |
Final Energy/Atom-1.3065 eV |
Corrected Energy-14.3711 eV
-14.3711 eV = -14.3711 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)