Final Magnetic Moment5.000 μBCalculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit. |
Magnetic OrderingFM |
Formation Energy / Atom-2.831 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.097 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. |
Density5.62 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToZn(FeO2)2 + La2Ti2O7 + ZnO |
Band Gap0.022 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 MauguinPc [7] |
HallP 2yc |
Point Groupm |
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%)
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 1 1> | 49.9 |
LaAlO3 (mp-2920) | <1 0 0> | <1 0 1> | 71.7 |
LaAlO3 (mp-2920) | <1 0 1> | <0 0 1> | 146.3 |
LaAlO3 (mp-2920) | <1 1 0> | <0 1 0> | 121.3 |
LaAlO3 (mp-2920) | <1 1 1> | <0 1 1> | 249.5 |
AlN (mp-661) | <0 0 1> | <1 0 0> | 50.8 |
AlN (mp-661) | <1 0 0> | <0 0 1> | 175.5 |
AlN (mp-661) | <1 0 1> | <0 1 0> | 202.2 |
AlN (mp-661) | <1 1 1> | <0 1 1> | 199.6 |
AlN (mp-661) | <1 1 0> | <0 1 0> | 80.9 |
CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 29.3 |
CeO2 (mp-20194) | <1 1 0> | <0 1 0> | 40.4 |
CeO2 (mp-20194) | <1 1 1> | <0 1 0> | 202.2 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 263.3 |
BaF2 (mp-1029) | <1 1 0> | <0 1 0> | 161.7 |
GaN (mp-804) | <0 0 1> | <1 0 1> | 71.7 |
GaN (mp-804) | <1 0 1> | <0 1 0> | 283.0 |
GaN (mp-804) | <1 1 1> | <0 1 0> | 323.5 |
GaN (mp-804) | <1 0 0> | <0 0 1> | 87.8 |
GaN (mp-804) | <1 1 0> | <0 0 1> | 29.3 |
SiO2 (mp-6930) | <0 0 1> | <1 0 -1> | 291.4 |
SiO2 (mp-6930) | <1 0 0> | <1 0 -1> | 83.3 |
SiO2 (mp-6930) | <1 0 1> | <0 1 0> | 323.5 |
SiO2 (mp-6930) | <1 1 0> | <1 0 1> | 143.4 |
SiO2 (mp-6930) | <1 1 1> | <0 1 0> | 161.7 |
KCl (mp-23193) | <1 0 0> | <0 1 1> | 249.5 |
KCl (mp-23193) | <1 1 0> | <0 1 0> | 121.3 |
DyScO3 (mp-31120) | <0 1 0> | <0 0 1> | 87.8 |
DyScO3 (mp-31120) | <0 0 1> | <0 1 0> | 121.3 |
DyScO3 (mp-31120) | <0 1 1> | <0 1 0> | 161.7 |
DyScO3 (mp-31120) | <1 1 0> | <0 0 1> | 263.3 |
InAs (mp-20305) | <1 0 0> | <1 1 -1> | 290.2 |
InAs (mp-20305) | <1 1 0> | <0 1 0> | 161.7 |
InAs (mp-20305) | <1 1 1> | <0 1 0> | 323.5 |
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 263.3 |
ZnSe (mp-1190) | <1 1 1> | <0 1 1> | 349.3 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 263.3 |
KTaO3 (mp-3614) | <1 1 0> | <0 1 0> | 242.6 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 234.0 |
CdS (mp-672) | <1 0 0> | <1 0 0> | 254.1 |
CdS (mp-672) | <1 0 1> | <0 0 1> | 292.5 |
LiF (mp-1138) | <1 1 0> | <1 1 0> | 324.7 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 263.3 |
Te2W (mp-22693) | <0 1 0> | <0 1 0> | 161.7 |
Te2W (mp-22693) | <0 0 1> | <0 1 1> | 199.6 |
YVO4 (mp-19133) | <0 0 1> | <0 0 1> | 263.3 |
YVO4 (mp-19133) | <1 0 1> | <0 1 1> | 199.6 |
TePb (mp-19717) | <1 1 1> | <0 1 1> | 149.7 |
Te2Mo (mp-602) | <1 0 0> | <0 1 0> | 161.7 |
TePb (mp-19717) | <1 0 0> | <1 0 0> | 254.1 |
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 |
---|---|---|---|
LiAgF3 (mp-752837) | 0.5667 | 0.050 | 3 |
Ca3Cr2O7 (mvc-3681) | 0.5840 | 0.041 | 3 |
CaMoO3 (mvc-16572) | 0.5738 | 0.010 | 3 |
TiCdO3 (mp-20940) | 0.5254 | 0.040 | 3 |
VCdO3 (mp-25131) | 0.5642 | 0.070 | 3 |
PrTi2ZnO6 (mvc-9314) | 0.4249 | 0.128 | 4 |
PrMgV2O6 (mvc-9384) | 0.4859 | 0.089 | 4 |
PrMg(CoO3)2 (mvc-9403) | 0.4832 | 0.130 | 4 |
PrZnCr2O6 (mvc-9657) | 0.4747 | 0.152 | 4 |
LaZnCr2O6 (mvc-9878) | 0.4794 | 0.169 | 4 |
Pb3O4 (mp-636813) | 0.7107 | 0.038 | 2 |
Ti6O11 (mp-559964) | 0.7409 | 0.006 | 2 |
LaVZnFeO6 (mvc-9036) | 0.1798 | 0.131 | 5 |
LaZnFeWO6 (mvc-9052) | 0.3729 | 0.080 | 5 |
LaZnFeMoO6 (mvc-9063) | 0.3989 | 0.079 | 5 |
LaVZnCrO6 (mvc-9860) | 0.4613 | 0.148 | 5 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesFe: 5.3 eV |
PseudopotentialsVASP PAW: La Ti_pv Zn Fe_pv O |
Final Energy/Atom-7.3614 eV |
Corrected Energy-161.1221 eV
-161.1221 eV = -147.2286 eV (uncorrected energy) - 8.4275 eV (MP Anion Correction) - 5.4660 eV (MP Advanced 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)