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-2.554 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.148 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. |
Density5.03 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToZn2SiO4 + SiO2 |
Band Gap3.758 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 MauguinR3 [148] |
Hall-R 3 |
Point Group3 |
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%)
substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
C (mp-48) | <0 0 1> | <0 0 1> | 140.1 |
C (mp-48) | <1 0 0> | <0 0 1> | 220.1 |
C (mp-48) | <1 1 0> | <1 1 1> | 236.7 |
C (mp-48) | <1 1 1> | <1 1 1> | 236.7 |
LaAlO3 (mp-2920) | <0 0 1> | <0 0 1> | 80.1 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 60.0 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 260.2 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 100.1 |
GaAs (mp-2534) | <1 1 0> | <1 1 0> | 233.3 |
GaAs (mp-2534) | <1 1 1> | <0 0 1> | 60.0 |
BaF2 (mp-1029) | <1 0 0> | <1 0 0> | 202.0 |
BaF2 (mp-1029) | <1 1 1> | <0 0 1> | 260.2 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 260.2 |
KCl (mp-23193) | <1 0 0> | <1 0 0> | 202.0 |
DyScO3 (mp-31120) | <0 1 1> | <0 0 1> | 160.1 |
DyScO3 (mp-31120) | <1 0 1> | <1 0 0> | 269.4 |
InAs (mp-20305) | <1 1 1> | <0 0 1> | 260.2 |
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 100.1 |
ZnSe (mp-1190) | <1 1 0> | <1 1 0> | 233.3 |
ZnSe (mp-1190) | <1 1 1> | <0 0 1> | 60.0 |
KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 80.1 |
InP (mp-20351) | <1 0 0> | <0 0 1> | 180.1 |
InP (mp-20351) | <1 1 0> | <1 0 0> | 202.0 |
InP (mp-20351) | <1 1 1> | <0 0 1> | 60.0 |
CdWO4 (mp-19387) | <0 1 0> | <1 0 1> | 210.8 |
CdWO4 (mp-19387) | <1 1 1> | <1 0 0> | 202.0 |
Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 80.1 |
Ni (mp-23) | <1 0 0> | <0 0 1> | 220.1 |
Ni (mp-23) | <1 1 1> | <0 0 1> | 260.2 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 0 1> | 260.2 |
GaSe (mp-1943) | <0 0 1> | <0 0 1> | 240.2 |
BN (mp-984) | <0 0 1> | <0 0 1> | 140.1 |
BN (mp-984) | <1 1 0> | <0 0 1> | 260.2 |
BN (mp-984) | <1 1 1> | <0 0 1> | 240.2 |
Bi2Se3 (mp-541837) | <0 0 1> | <0 0 1> | 60.0 |
MoS2 (mp-1434) | <0 0 1> | <0 0 1> | 60.0 |
Al (mp-134) | <1 0 0> | <0 0 1> | 100.1 |
Al (mp-134) | <1 1 0> | <0 0 1> | 140.1 |
Al (mp-134) | <1 1 1> | <0 0 1> | 80.1 |
LiGaO2 (mp-5854) | <1 0 0> | <0 0 1> | 320.2 |
LiGaO2 (mp-5854) | <1 0 1> | <0 0 1> | 320.2 |
LiGaO2 (mp-5854) | <1 1 0> | <0 0 1> | 320.2 |
CdTe (mp-406) | <1 0 0> | <1 0 0> | 134.7 |
CdTe (mp-406) | <1 1 0> | <0 0 1> | 320.2 |
CdTe (mp-406) | <1 1 1> | <0 0 1> | 80.1 |
TeO2 (mp-2125) | <0 0 1> | <0 0 1> | 360.2 |
SiC (mp-7631) | <0 0 1> | <0 0 1> | 60.0 |
LiTaO3 (mp-3666) | <0 0 1> | <0 0 1> | 320.2 |
Fe3O4 (mp-19306) | <1 1 0> | <1 0 0> | 202.0 |
MgO (mp-1265) | <1 0 0> | <0 0 1> | 140.1 |
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 |
---|---|---|---|
LiAsO3 (mp-9657) | 0.1464 | 0.000 | 3 |
CdGeO3 (mp-8275) | 0.2038 | 0.022 | 3 |
TlCoO3 (mp-770150) | 0.2200 | 0.054 | 3 |
MnAgO3 (mp-776486) | 0.2339 | 0.071 | 3 |
CuAsO3 (mp-776320) | 0.1366 | 0.092 | 3 |
LiMnOF2 (mp-765319) | 0.3970 | 0.107 | 4 |
Li2ZrTeO6 (mp-6782) | 0.3606 | 0.012 | 4 |
Na2GeTeO6 (mp-10340) | 0.3429 | 0.000 | 4 |
TiZn2WO6 (mvc-5957) | 0.4180 | 0.064 | 4 |
Zn2MoWO6 (mvc-6039) | 0.4284 | 0.027 | 4 |
Pb2O3 (mp-20078) | 0.4390 | 0.009 | 2 |
SnO2 (mvc-6946) | 0.5089 | 0.162 | 2 |
CoO2 (mp-1062939) | 0.4980 | 0.008 | 2 |
TiS2 (mp-1072088) | 0.5103 | 0.118 | 2 |
CeSe2 (mp-1080328) | 0.4700 | 0.121 | 2 |
Li4ZrNb(TeO6)2 (mp-756177) | 0.3774 | 0.058 | 5 |
Li4Fe2TeWO12 (mp-768021) | 0.4788 | 0.083 | 5 |
Li4Cr2TeWO12 (mp-775566) | 0.4582 | 0.080 | 5 |
Li4Mn2TeWO12 (mp-768044) | 0.4661 | 0.056 | 5 |
Li4TiMn(WO6)2 (mp-770980) | 0.5501 | 0.032 | 5 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Zn Si O |
Final Energy/Atom-6.4387 eV |
Corrected Energy-68.6004 eV
-68.6004 eV = -64.3867 eV (uncorrected energy) - 4.2137 eV (MP Anion Correction)
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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)