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-2.275 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. |
Density6.66 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap0.689 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%)
substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
AlN (mp-661) | <1 0 1> | <0 1 0> | 195.5 |
AlN (mp-661) | <1 1 1> | <0 1 0> | 195.5 |
GaAs (mp-2534) | <1 0 0> | <0 1 0> | 97.7 |
GaAs (mp-2534) | <1 1 0> | <0 0 1> | 140.9 |
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 316.9 |
GaN (mp-804) | <0 0 1> | <1 1 0> | 315.8 |
GaN (mp-804) | <1 0 1> | <1 0 1> | 173.9 |
GaN (mp-804) | <1 1 0> | <1 1 0> | 236.8 |
DyScO3 (mp-31120) | <0 0 1> | <0 1 0> | 97.7 |
InAs (mp-20305) | <1 1 0> | <0 0 1> | 105.6 |
ZnSe (mp-1190) | <1 0 0> | <0 1 0> | 97.7 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 0> | 248.0 |
CdS (mp-672) | <0 0 1> | <0 1 0> | 244.4 |
CdS (mp-672) | <1 0 0> | <0 1 0> | 342.1 |
LiF (mp-1138) | <1 0 0> | <1 1 0> | 236.8 |
LiF (mp-1138) | <1 1 0> | <0 1 0> | 48.9 |
YVO4 (mp-19133) | <0 0 1> | <1 0 0> | 310.0 |
Te2Mo (mp-602) | <0 0 1> | <1 0 1> | 87.0 |
Ag (mp-124) | <1 0 0> | <0 0 1> | 35.2 |
Ag (mp-124) | <1 1 0> | <0 1 0> | 48.9 |
GaSe (mp-1943) | <0 0 1> | <0 0 1> | 211.3 |
BN (mp-984) | <0 0 1> | <0 0 1> | 246.5 |
LiNbO3 (mp-3731) | <1 0 0> | <1 1 1> | 299.2 |
LiNbO3 (mp-3731) | <1 0 1> | <0 1 1> | 301.2 |
Bi2Se3 (mp-541837) | <0 0 1> | <0 1 0> | 244.4 |
MoS2 (mp-1434) | <0 0 1> | <0 1 0> | 244.4 |
Al (mp-134) | <1 1 0> | <0 0 1> | 70.4 |
Al (mp-134) | <1 1 1> | <0 0 1> | 176.1 |
LiGaO2 (mp-5854) | <0 1 0> | <0 1 1> | 301.2 |
LiGaO2 (mp-5854) | <0 1 1> | <0 1 1> | 180.7 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 246.5 |
AlN (mp-661) | <1 0 0> | <0 0 1> | 105.6 |
AlN (mp-661) | <1 1 0> | <0 1 0> | 293.2 |
CeO2 (mp-20194) | <1 1 0> | <0 0 1> | 211.3 |
GaN (mp-804) | <1 0 0> | <1 0 0> | 186.0 |
GaN (mp-804) | <1 1 1> | <1 0 -1> | 153.1 |
DyScO3 (mp-31120) | <1 0 0> | <0 0 1> | 140.9 |
DyScO3 (mp-31120) | <1 0 1> | <0 0 1> | 281.7 |
DyScO3 (mp-31120) | <1 1 0> | <0 0 1> | 316.9 |
InAs (mp-20305) | <1 0 0> | <1 0 -1> | 153.1 |
ZnSe (mp-1190) | <1 1 0> | <0 0 1> | 140.9 |
KTaO3 (mp-3614) | <1 1 0> | <0 0 1> | 70.4 |
KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 176.1 |
CdS (mp-672) | <1 0 1> | <1 0 -1> | 255.2 |
LiF (mp-1138) | <1 1 1> | <0 0 1> | 176.1 |
Te2W (mp-22693) | <0 1 0> | <1 1 0> | 157.9 |
Te2W (mp-22693) | <0 1 1> | <0 1 0> | 293.2 |
Te2Mo (mp-602) | <1 1 0> | <1 0 0> | 186.0 |
Te2Mo (mp-602) | <1 1 1> | <1 0 0> | 186.0 |
Ag (mp-124) | <1 1 1> | <0 1 1> | 60.2 |
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 |
---|---|---|---|
LaErO3 (mp-7538) | 0.2009 | 0.027 | 3 |
CaPbO3 (mp-20079) | 0.2225 | 0.002 | 3 |
PrLuO3 (mp-21872) | 0.2213 | 0.013 | 3 |
LaYO3 (mp-10429) | 0.2222 | 0.039 | 3 |
LaTmO3 (mp-13374) | 0.2042 | 0.020 | 3 |
Mg2NiIrO6 (mvc-5800) | 0.2281 | 0.094 | 4 |
Mg2CoIrO6 (mvc-5791) | 0.2462 | 0.064 | 4 |
Mg2MnIrO6 (mvc-5782) | 0.2430 | 0.243 | 4 |
Mg2VIrO6 (mvc-5771) | 0.1658 | 0.144 | 4 |
Mg2CuIrO6 (mvc-5715) | 0.2302 | 0.027 | 4 |
Al2O3 (mp-642363) | 0.6055 | 0.280 | 2 |
Mn2O3 (mp-565203) | 0.6326 | 0.000 | 2 |
Mn5O8 (mp-18922) | 0.5870 | 0.009 | 2 |
Te2Ir (mp-1551) | 0.6119 | 0.006 | 2 |
Mn5O8 (mp-715008) | 0.5889 | 0.009 | 2 |
CaLaFeBiO6 (mvc-8967) | 0.3366 | 0.057 | 5 |
LaMgFeSnO6 (mvc-9082) | 0.3423 | 0.290 | 5 |
CaLaCrBiO6 (mvc-9978) | 0.3142 | 0.198 | 5 |
LaMgCrBiO6 (mvc-9861) | 0.2862 | 0.182 | 5 |
LaMgCrSnO6 (mvc-9925) | 0.3296 | 0.148 | 5 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Ca_sv Bi O |
Final Energy/Atom-5.9999 eV |
Corrected Energy-128.2425 eV
Uncorrected energy = -119.9985 eV
Composition-based energy adjustment (-0.687 eV/atom x 12.0 atoms) = -8.2440 eV
Corrected energy = -128.2425 eV
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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)