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-0.478 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.141 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. |
Density5.09 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToZnI2 |
Band Gap1.822 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 MauguinR3m [166] |
Hall-R 3 2" |
Point Group3m |
Crystal Systemtrigonal |
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.
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Download spectra for every symmetrically equivalent absorption site in the structure.
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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
LaAlO3 (mp-2920) | <0 0 1> | <0 0 1> | 102.2 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 248.3 |
AlN (mp-661) | <1 1 1> | <0 0 1> | 219.1 |
CeO2 (mp-20194) | <1 1 0> | <0 0 1> | 292.1 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 233.7 |
GaAs (mp-2534) | <1 1 0> | <0 0 1> | 233.7 |
GaAs (mp-2534) | <1 1 1> | <0 0 1> | 58.4 |
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 306.7 |
BaF2 (mp-1029) | <1 1 0> | <0 0 1> | 219.1 |
BaF2 (mp-1029) | <1 1 1> | <0 0 1> | 277.5 |
LaAlO3 (mp-2920) | <1 0 1> | <0 0 1> | 233.7 |
GaN (mp-804) | <1 0 0> | <0 0 1> | 219.1 |
GaN (mp-804) | <1 0 1> | <1 0 0> | 263.6 |
GaN (mp-804) | <1 1 1> | <0 0 1> | 277.5 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 58.4 |
AlN (mp-661) | <1 0 0> | <0 0 1> | 146.0 |
SiO2 (mp-6930) | <1 0 1> | <0 0 1> | 321.3 |
KCl (mp-23193) | <1 1 1> | <0 0 1> | 277.5 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 102.2 |
DyScO3 (mp-31120) | <0 1 0> | <0 0 1> | 292.1 |
DyScO3 (mp-31120) | <1 0 0> | <0 0 1> | 233.7 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 189.9 |
SiO2 (mp-6930) | <1 1 1> | <0 0 1> | 262.9 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 306.7 |
InAs (mp-20305) | <1 1 0> | <0 0 1> | 219.1 |
InAs (mp-20305) | <1 1 1> | <0 0 1> | 189.9 |
KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 189.9 |
CdS (mp-672) | <1 0 1> | <0 0 1> | 160.6 |
CdS (mp-672) | <1 1 1> | <1 1 1> | 152.9 |
LiF (mp-1138) | <1 1 0> | <0 0 1> | 116.8 |
LiF (mp-1138) | <1 1 1> | <0 0 1> | 365.1 |
DyScO3 (mp-31120) | <0 0 1> | <0 0 1> | 306.7 |
Te2W (mp-22693) | <0 0 1> | <0 0 1> | 277.5 |
Te2W (mp-22693) | <1 1 1> | <0 0 1> | 219.1 |
YVO4 (mp-19133) | <0 0 1> | <1 1 0> | 152.2 |
YVO4 (mp-19133) | <1 0 0> | <0 0 1> | 189.9 |
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 233.7 |
ZnSe (mp-1190) | <1 1 0> | <0 0 1> | 233.7 |
ZnSe (mp-1190) | <1 1 1> | <0 0 1> | 58.4 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 116.8 |
KTaO3 (mp-3614) | <1 1 0> | <0 0 1> | 116.8 |
Te2Mo (mp-602) | <1 0 1> | <0 0 1> | 219.1 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 14.6 |
CdS (mp-672) | <1 1 0> | <0 0 1> | 146.0 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 116.8 |
Ag (mp-124) | <1 1 0> | <0 0 1> | 262.9 |
Te2W (mp-22693) | <0 1 0> | <0 0 1> | 219.1 |
BN (mp-984) | <0 0 1> | <0 0 1> | 102.2 |
BN (mp-984) | <1 0 1> | <0 0 1> | 233.7 |
BN (mp-984) | <1 1 0> | <0 0 1> | 277.5 |
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 |
---|---|---|---|
Li2UBr6 (mp-675438) | 0.1255 | 0.001 | 3 |
CdIBr (mp-1025115) | 0.1852 | 0.019 | 3 |
ZrTiSe4 (mp-570062) | 0.2029 | 0.022 | 3 |
Li2UBr6 (mp-531472) | 0.1426 | 0.000 | 3 |
Li2UI6 (mp-570813) | 0.1817 | 0.000 | 3 |
Ta2CrNO5 (mp-782717) | 0.6813 | 0.068 | 4 |
SrLa6OsI12 (mp-567419) | 0.6366 | 0.000 | 4 |
Ta2CrNO5 (mp-849666) | 0.6967 | 0.077 | 4 |
NaLa6OsI12 (mp-569905) | 0.5197 | 0.000 | 4 |
LiMnFeF6 (mp-566418) | 0.6969 | 0.000 | 4 |
FeBr2 (mp-22880) | 0.0608 | 0.282 | 2 |
CdI2 (mp-568233) | 0.0752 | 0.008 | 2 |
MnBr2 (mp-569843) | 0.0474 | 0.002 | 2 |
YbI2 (mp-570418) | 0.0619 | 0.000 | 2 |
FeCl2 (mp-571096) | 0.0551 | 0.324 | 2 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Zn I |
Final Energy/Atom-1.9141 eV |
Corrected Energy-5.7423 eV
-5.7423 eV = -5.7423 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)