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-1.143 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. |
Density2.97 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap2.423 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] |
---|---|---|---|
AlN (mp-661) | <1 0 0> | <1 0 -1> | 77.8 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 297.7 |
AlN (mp-661) | <1 1 0> | <0 0 1> | 212.6 |
CeO2 (mp-20194) | <1 0 0> | <1 0 -1> | 233.5 |
GaAs (mp-2534) | <1 1 0> | <1 0 0> | 145.5 |
BaF2 (mp-1029) | <1 1 0> | <1 0 0> | 218.3 |
BaF2 (mp-1029) | <1 1 1> | <1 0 1> | 270.8 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 127.6 |
GaN (mp-804) | <1 0 0> | <0 1 1> | 255.2 |
GaN (mp-804) | <1 0 1> | <0 0 1> | 297.7 |
GaN (mp-804) | <1 1 1> | <0 0 1> | 340.2 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 42.5 |
SiO2 (mp-6930) | <1 0 0> | <0 0 1> | 85.1 |
SiO2 (mp-6930) | <1 0 1> | <1 0 0> | 72.8 |
SiO2 (mp-6930) | <1 1 1> | <1 0 0> | 218.3 |
InAs (mp-20305) | <1 1 0> | <1 0 0> | 218.3 |
InAs (mp-20305) | <1 1 1> | <1 0 1> | 270.8 |
ZnSe (mp-1190) | <1 1 0> | <1 0 0> | 145.5 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 340.2 |
KTaO3 (mp-3614) | <1 1 0> | <0 0 1> | 340.2 |
KTaO3 (mp-3614) | <1 1 1> | <1 0 0> | 145.5 |
CdS (mp-672) | <1 0 0> | <0 0 1> | 297.7 |
CdS (mp-672) | <1 0 1> | <0 0 1> | 127.6 |
CdS (mp-672) | <1 1 0> | <0 0 1> | 297.7 |
LiF (mp-1138) | <1 0 0> | <1 0 0> | 218.3 |
LiF (mp-1138) | <1 1 0> | <0 0 1> | 340.2 |
LiF (mp-1138) | <1 1 1> | <1 0 0> | 145.5 |
Te2W (mp-22693) | <0 1 0> | <1 0 1> | 270.8 |
Te2W (mp-22693) | <1 1 0> | <1 0 0> | 218.3 |
Ag (mp-124) | <1 0 0> | <0 0 1> | 212.6 |
Ag (mp-124) | <1 1 0> | <0 0 1> | 297.7 |
Bi2Te3 (mp-34202) | <0 0 1> | <1 0 1> | 270.8 |
BN (mp-984) | <1 0 0> | <1 0 -1> | 77.8 |
BN (mp-984) | <1 1 0> | <1 0 1> | 270.8 |
Bi2Se3 (mp-541837) | <0 0 1> | <0 0 1> | 297.7 |
Al (mp-134) | <1 0 0> | <0 0 1> | 340.2 |
LiGaO2 (mp-5854) | <1 1 0> | <0 0 1> | 340.2 |
SiC (mp-7631) | <0 0 1> | <0 1 0> | 240.6 |
SiC (mp-7631) | <1 0 0> | <1 0 -1> | 233.5 |
Mg (mp-153) | <0 0 1> | <0 0 1> | 212.6 |
Mg (mp-153) | <1 0 1> | <0 0 1> | 127.6 |
KP(HO2)2 (mp-23959) | <0 1 1> | <1 0 0> | 218.3 |
KP(HO2)2 (mp-23959) | <1 0 0> | <1 0 -1> | 233.5 |
LaF3 (mp-905) | <1 0 0> | <1 0 -1> | 155.7 |
InP (mp-20351) | <1 1 0> | <1 0 0> | 145.5 |
TbScO3 (mp-31119) | <0 1 1> | <0 0 1> | 170.1 |
Ni (mp-23) | <1 1 0> | <1 0 -1> | 155.7 |
InSb (mp-20012) | <1 0 0> | <1 0 0> | 218.3 |
PbSe (mp-2201) | <1 1 1> | <1 0 1> | 270.8 |
BaTiO3 (mp-5986) | <0 0 1> | <0 0 1> | 340.2 |
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 |
---|---|---|---|
PrBS3 (mp-862754) | 0.7365 | 0.000 | 3 |
Pr(NO5)3 (mp-1006616) | 0.6759 | 0.339 | 3 |
AgNO3 (mp-669466) | 0.7312 | 0.005 | 3 |
Y(NO3)3 (mp-1020671) | 0.4841 | 0.000 | 3 |
Eu(NO3)3 (mp-1019733) | 0.4742 | 0.094 | 3 |
Rb2Y(NO3)5 (mp-561251) | 0.5815 | 0.000 | 4 |
K2Er(NO3)5 (mp-558276) | 0.5204 | 0.000 | 4 |
RbAg(NO3)2 (mp-555526) | 0.1800 | 0.000 | 4 |
CsZr(NO3)5 (mp-555862) | 0.5749 | 0.000 | 4 |
KC(NO2)3 (mp-555972) | 0.5543 | 0.400 | 4 |
Ba2LaC3O9F (mp-18111) | 0.7460 | 0.000 | 5 |
KCBr(NO2)2 (mp-558178) | 0.7294 | 0.480 | 5 |
K2BiH5(CO2)5 (mp-698494) | 0.4464 | 0.118 | 5 |
K4Sb2N3O9F7 (mp-560219) | 0.7271 | 0.037 | 5 |
K3SbN3(O3F)3 (mp-555137) | 0.6134 | 0.030 | 5 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: K_sv Ag N O |
Final Energy/Atom-5.6747 eV |
Corrected Energy-243.8435 eV
-243.8435 eV = -226.9886 eV (uncorrected energy) - 16.8550 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)