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 OrderingAFM |
Formation Energy / Atom-2.603 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.000 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. |
Density4.86 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap1.550 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 MauguinP21/c [14] |
Hall-P 2ybc |
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) | <0 0 1> | <0 1 1> | 52.8 |
LaAlO3 (mp-2920) | <1 0 1> | <0 0 1> | 154.1 |
LaAlO3 (mp-2920) | <1 1 0> | <0 1 0> | 128.7 |
LaAlO3 (mp-2920) | <1 0 0> | <0 1 1> | 211.3 |
LaAlO3 (mp-2920) | <1 1 1> | <0 1 1> | 264.1 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 154.1 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 123.3 |
AlN (mp-661) | <1 1 1> | <1 1 0> | 137.4 |
AlN (mp-661) | <1 0 0> | <0 0 1> | 338.9 |
AlN (mp-661) | <1 1 0> | <0 1 0> | 214.5 |
CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 30.8 |
CeO2 (mp-20194) | <1 1 0> | <0 1 0> | 42.9 |
CeO2 (mp-20194) | <1 1 1> | <0 1 0> | 214.5 |
GaAs (mp-2534) | <1 1 0> | <0 0 1> | 92.4 |
GaAs (mp-2534) | <1 0 0> | <1 0 -1> | 132.0 |
BaF2 (mp-1029) | <1 1 0> | <0 1 0> | 171.6 |
BaF2 (mp-1029) | <1 0 0> | <1 1 -1> | 307.2 |
GaN (mp-804) | <0 0 1> | <1 0 0> | 53.6 |
GaN (mp-804) | <1 1 1> | <0 1 1> | 211.3 |
GaN (mp-804) | <1 0 0> | <1 0 0> | 268.1 |
GaN (mp-804) | <1 0 1> | <0 0 1> | 246.5 |
GaN (mp-804) | <1 1 0> | <0 1 0> | 85.8 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 338.9 |
SiO2 (mp-6930) | <1 0 0> | <0 1 0> | 214.5 |
SiO2 (mp-6930) | <1 0 1> | <0 0 1> | 277.3 |
SiO2 (mp-6930) | <1 1 0> | <0 0 1> | 246.5 |
DyScO3 (mp-31120) | <0 0 1> | <0 0 1> | 30.8 |
DyScO3 (mp-31120) | <0 1 0> | <0 1 0> | 42.9 |
DyScO3 (mp-31120) | <1 0 0> | <1 0 -1> | 44.0 |
DyScO3 (mp-31120) | <1 1 0> | <1 1 -1> | 61.4 |
DyScO3 (mp-31120) | <1 1 1> | <0 1 1> | 211.3 |
InAs (mp-20305) | <1 0 0> | <1 1 -1> | 307.2 |
KCl (mp-23193) | <1 1 0> | <0 1 0> | 171.6 |
ZnSe (mp-1190) | <1 0 0> | <1 0 -1> | 132.0 |
KTaO3 (mp-3614) | <1 1 0> | <0 0 1> | 92.4 |
KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 215.7 |
CdS (mp-672) | <0 0 1> | <0 1 1> | 105.6 |
CdS (mp-672) | <1 1 1> | <0 1 0> | 257.4 |
DyScO3 (mp-31120) | <0 1 1> | <0 1 1> | 52.8 |
DyScO3 (mp-31120) | <1 0 1> | <1 0 0> | 53.6 |
LiF (mp-1138) | <1 1 1> | <1 0 -1> | 219.9 |
ZnSe (mp-1190) | <1 1 0> | <0 0 1> | 92.4 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 -1> | 132.0 |
CdS (mp-672) | <1 0 0> | <1 0 1> | 226.8 |
Te2W (mp-22693) | <0 0 1> | <0 0 1> | 338.9 |
Te2W (mp-22693) | <0 1 0> | <1 1 0> | 274.7 |
YVO4 (mp-19133) | <1 0 1> | <0 1 1> | 211.3 |
TePb (mp-19717) | <1 0 0> | <0 1 1> | 264.1 |
TePb (mp-19717) | <1 1 0> | <0 1 0> | 128.7 |
CdS (mp-672) | <1 0 1> | <1 0 -1> | 219.9 |
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 |
---|---|---|---|
NdFeO3 (mp-601825) | 0.0732 | 0.129 | 3 |
NdFeO3 (mp-24990) | 0.0890 | 0.129 | 3 |
NaMgF3 (mp-2955) | 0.0563 | 0.000 | 3 |
CaNbO3 (mp-4957) | 0.0925 | 0.059 | 3 |
NdCrO3 (mp-601794) | 0.0924 | 0.000 | 3 |
Ca2CrIrO6 (mvc-5785) | 0.0509 | 0.000 | 4 |
Ca2FeIrO6 (mvc-5784) | 0.0934 | 0.000 | 4 |
La2NiRuO6 (mp-19176) | 0.1078 | 0.000 | 4 |
Ca2FeSbO6 (mvc-16544) | 0.0104 | 0.000 | 4 |
La2ZnRhO6 (mp-10321) | 0.0928 | 0.000 | 4 |
FeSb3 (mp-971669) | 0.7285 | 0.000 | 2 |
Pb3O4 (mp-636813) | 0.7131 | 0.038 | 2 |
U2S3 (mp-672690) | 0.7189 | 0.220 | 2 |
Al2O3 (mp-642363) | 0.7052 | 0.280 | 2 |
Cr3C2 (mp-570112) | 0.7296 | 0.030 | 2 |
CaLaFeMoO6 (mvc-9015) | 0.1988 | 0.206 | 5 |
CaLaCrMoO6 (mvc-9974) | 0.1651 | 0.014 | 5 |
CaLaCrWO6 (mvc-9998) | 0.1860 | 0.056 | 5 |
CaLaCrSnO6 (mvc-9999) | 0.1933 | 0.036 | 5 |
CaLaMnRuO6 (mp-690556) | 0.1931 | 0.080 | 5 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesFe: 5.3 eV |
PseudopotentialsVASP PAW: Ca_sv Fe_pv Sb O |
Final Energy/Atom-6.5376 eV |
Corrected Energy-289.2925 eV
-289.2925 eV = -261.5055 eV (uncorrected energy) - 16.8550 eV (MP Anion Correction) - 10.9320 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)