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-3.257 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.031 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. |
Density5.52 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToLa2O3 + ZnO |
Band Gap3.033 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 MauguinPnma [62] |
Hall-P 2ac 2n |
Point Groupmmm |
Crystal Systemorthorhombic |
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] |
---|---|---|---|
LiNbO3 (mp-3731) | <0 0 1> | <0 1 0> | 264.5 |
LaAlO3 (mp-2920) | <0 0 1> | <0 0 1> | 214.1 |
LaAlO3 (mp-2920) | <1 0 0> | <0 0 1> | 299.8 |
Bi2Se3 (mp-541837) | <0 0 1> | <0 0 1> | 214.1 |
MoS2 (mp-1434) | <0 0 1> | <0 0 1> | 214.1 |
AlN (mp-661) | <0 0 1> | <0 1 0> | 220.4 |
AlN (mp-661) | <1 0 0> | <0 0 1> | 171.3 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 214.1 |
AlN (mp-661) | <1 1 0> | <0 1 1> | 245.8 |
CeO2 (mp-20194) | <1 0 0> | <0 1 0> | 88.2 |
CeO2 (mp-20194) | <1 1 0> | <0 1 1> | 122.9 |
CeO2 (mp-20194) | <1 1 1> | <0 0 1> | 257.0 |
Al (mp-134) | <1 0 0> | <0 0 1> | 128.5 |
Al (mp-134) | <1 1 0> | <0 1 1> | 184.4 |
Al (mp-134) | <1 1 1> | <0 0 1> | 214.1 |
GaAs (mp-2534) | <1 0 0> | <0 1 0> | 132.3 |
GaAs (mp-2534) | <1 1 0> | <0 1 1> | 184.4 |
BaF2 (mp-1029) | <1 1 0> | <0 0 1> | 171.3 |
LiGaO2 (mp-5854) | <0 0 1> | <0 1 1> | 245.8 |
LiGaO2 (mp-5854) | <0 1 0> | <0 1 0> | 352.7 |
LiGaO2 (mp-5854) | <1 0 0> | <0 0 1> | 214.1 |
LiGaO2 (mp-5854) | <1 1 0> | <0 1 1> | 245.8 |
CdTe (mp-406) | <1 1 0> | <0 0 1> | 128.5 |
CdTe (mp-406) | <1 1 1> | <0 1 1> | 307.3 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 214.1 |
GaN (mp-804) | <1 0 0> | <0 1 0> | 220.4 |
GaN (mp-804) | <1 0 1> | <0 0 1> | 257.0 |
GaN (mp-804) | <1 1 0> | <0 0 1> | 299.8 |
TeO2 (mp-2125) | <0 0 1> | <1 0 0> | 127.3 |
TeO2 (mp-2125) | <0 1 0> | <1 0 1> | 134.3 |
TeO2 (mp-2125) | <0 1 1> | <0 0 1> | 299.8 |
TeO2 (mp-2125) | <1 0 1> | <0 1 0> | 308.6 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 342.6 |
SiO2 (mp-6930) | <1 0 0> | <0 0 1> | 342.6 |
SiC (mp-7631) | <0 0 1> | <0 0 1> | 214.1 |
SiC (mp-7631) | <1 0 0> | <0 0 1> | 342.6 |
SiC (mp-7631) | <1 0 1> | <0 0 1> | 342.6 |
SiC (mp-7631) | <1 1 0> | <0 1 1> | 245.8 |
KCl (mp-23193) | <1 1 0> | <0 0 1> | 171.3 |
LiTaO3 (mp-3666) | <0 0 1> | <0 1 0> | 264.5 |
DyScO3 (mp-31120) | <0 0 1> | <1 0 0> | 127.3 |
DyScO3 (mp-31120) | <0 1 1> | <0 0 1> | 214.1 |
DyScO3 (mp-31120) | <1 0 0> | <0 1 1> | 184.4 |
DyScO3 (mp-31120) | <1 0 1> | <0 1 0> | 220.4 |
DyScO3 (mp-31120) | <1 1 0> | <1 0 0> | 127.3 |
InAs (mp-20305) | <1 0 0> | <0 1 0> | 220.4 |
InAs (mp-20305) | <1 1 1> | <0 0 1> | 342.6 |
Fe3O4 (mp-19306) | <1 0 0> | <0 1 0> | 220.4 |
MgO (mp-1265) | <1 0 0> | <0 1 0> | 220.4 |
ZnSe (mp-1190) | <1 0 0> | <0 1 0> | 132.3 |
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 |
---|---|---|---|
Y2BeO4 (mp-5905) | 0.3199 | 0.030 | 3 |
In4(SnO4)3 (mp-676320) | 0.6948 | 0.039 | 3 |
Mg2Zr5O12 (mp-675716) | 0.6889 | 0.046 | 3 |
In4(SnO4)3 (mp-673669) | 0.6784 | 0.039 | 3 |
Sc11Nb3O24 (mp-530728) | 0.6725 | 0.018 | 3 |
MgAgBiO5 (mvc-7448) | 0.6272 | 0.169 | 4 |
ZnCuBiO5 (mvc-7505) | 0.7244 | 0.152 | 4 |
Li3V4(OF3)3 (mp-766144) | 0.7163 | 0.106 | 4 |
Li3Fe4(OF3)3 (mp-780008) | 0.6987 | 0.077 | 4 |
Li3V4O5F7 (mp-765451) | 0.7394 | 0.140 | 4 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: La Zn O |
Final Energy/Atom-7.2729 eV |
Corrected Energy-214.8787 eV
-214.8787 eV = -203.6420 eV (uncorrected energy) - 11.2366 eV (MP Anion Correction)
|
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)