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-2.242 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.130 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. |
Density5.04 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToZn2GeO4 + TiO2 + Ge + GeO2 |
Band Gap1.294 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 MauguinC2/c [15] |
Hall-C 2yc |
Point Group2/m |
Crystal Systemmonoclinic |
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] |
---|---|---|---|
LaAlO3 (mp-2920) | <1 0 0> | <1 0 -1> | 289.1 |
LaAlO3 (mp-2920) | <1 0 1> | <1 0 -1> | 289.1 |
AlN (mp-661) | <0 0 1> | <1 1 0> | 211.2 |
AlN (mp-661) | <1 0 0> | <1 1 0> | 140.8 |
AlN (mp-661) | <1 1 0> | <0 0 1> | 277.6 |
AlN (mp-661) | <1 1 1> | <0 0 1> | 277.6 |
BaF2 (mp-1029) | <1 0 0> | <1 0 0> | 235.6 |
BaF2 (mp-1029) | <1 1 1> | <1 0 0> | 141.4 |
BaF2 (mp-1029) | <1 1 0> | <1 0 1> | 110.8 |
GaN (mp-804) | <1 0 0> | <1 0 0> | 188.5 |
GaN (mp-804) | <1 0 1> | <0 1 1> | 212.6 |
GaN (mp-804) | <1 1 0> | <1 0 0> | 141.4 |
SiO2 (mp-6930) | <1 0 0> | <0 0 1> | 277.6 |
SiO2 (mp-6930) | <0 0 1> | <0 1 0> | 261.5 |
KCl (mp-23193) | <1 0 0> | <1 0 0> | 329.9 |
KCl (mp-23193) | <1 1 0> | <1 0 0> | 235.6 |
KCl (mp-23193) | <1 1 1> | <1 0 0> | 141.4 |
ZnSe (mp-1190) | <1 1 1> | <1 0 0> | 329.9 |
KTaO3 (mp-3614) | <1 0 0> | <0 1 0> | 261.5 |
InAs (mp-20305) | <1 1 0> | <1 0 0> | 282.8 |
CdS (mp-672) | <1 0 0> | <1 0 -1> | 289.1 |
LiF (mp-1138) | <1 0 0> | <1 0 0> | 329.9 |
TePb (mp-19717) | <1 0 0> | <1 0 0> | 329.9 |
TePb (mp-19717) | <1 1 0> | <1 0 0> | 235.6 |
TePb (mp-19717) | <1 1 1> | <1 0 -1> | 289.1 |
Te2Mo (mp-602) | <0 0 1> | <0 1 0> | 313.8 |
Te2Mo (mp-602) | <1 0 0> | <1 0 0> | 282.8 |
Te2Mo (mp-602) | <1 0 1> | <1 0 0> | 282.8 |
Ag (mp-124) | <1 1 1> | <1 0 0> | 94.3 |
Bi2Te3 (mp-34202) | <0 0 1> | <1 0 0> | 141.4 |
Ag (mp-124) | <1 1 0> | <1 1 1> | 122.5 |
GaSe (mp-1943) | <0 0 1> | <1 0 0> | 329.9 |
BN (mp-984) | <0 0 1> | <1 0 0> | 141.4 |
BN (mp-984) | <1 1 1> | <0 1 0> | 104.6 |
BN (mp-984) | <1 0 0> | <0 1 0> | 156.9 |
LiNbO3 (mp-3731) | <1 0 1> | <0 1 0> | 156.9 |
LiNbO3 (mp-3731) | <0 0 1> | <1 0 0> | 47.1 |
Bi2Se3 (mp-541837) | <0 0 1> | <1 0 0> | 282.8 |
MoS2 (mp-1434) | <0 0 1> | <1 0 0> | 329.9 |
Al (mp-134) | <1 0 0> | <0 1 0> | 261.5 |
LiGaO2 (mp-5854) | <0 0 1> | <1 0 0> | 141.4 |
LiGaO2 (mp-5854) | <0 1 0> | <1 0 0> | 235.6 |
LiGaO2 (mp-5854) | <0 1 1> | <0 1 0> | 313.8 |
LiGaO2 (mp-5854) | <1 1 1> | <1 0 0> | 282.8 |
TeO2 (mp-2125) | <0 1 0> | <0 0 1> | 277.6 |
TeO2 (mp-2125) | <1 0 0> | <1 0 -1> | 289.1 |
LiTaO3 (mp-3666) | <0 0 1> | <1 0 0> | 47.1 |
LiTaO3 (mp-3666) | <1 0 1> | <0 1 0> | 156.9 |
MgO (mp-1265) | <1 1 0> | <1 1 0> | 281.6 |
MgO (mp-1265) | <1 1 1> | <1 0 0> | 94.3 |
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material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Li2VF4 (mp-853172) | 0.5470 | 0.060 | 3 |
Li2Mn3F8 (mp-763092) | 0.5874 | 0.056 | 3 |
Mg(SnO2)4 (mvc-2834) | 0.6022 | 0.157 | 3 |
Ca(SnO2)4 (mvc-10708) | 0.5995 | 0.154 | 3 |
Na4ZnSe3 (mp-1094105) | 0.5956 | 0.054 | 3 |
Li2V2OF6 (mp-765325) | 0.6229 | 0.059 | 4 |
LiCoOF2 (mp-780044) | 0.5952 | 0.118 | 4 |
LiV6O7F5 (mp-776528) | 0.6406 | 0.103 | 4 |
MgTi(GeO3)2 (mvc-8070) | 0.3891 | 0.131 | 4 |
Mg2BiWO6 (mvc-5927) | 0.6204 | 0.134 | 4 |
Sc2O3 (mp-775837) | 0.7246 | 0.082 | 2 |
Mn2O3 (mp-771717) | 0.7417 | 0.088 | 2 |
Fe2O3 (mp-628327) | 0.7222 | 0.116 | 2 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Ti_pv Zn Ge_d O |
Final Energy/Atom-6.6292 eV |
Corrected Energy-141.0118 eV
-141.0118 eV = -132.5843 eV (uncorrected energy) - 8.4275 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)