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-3.354 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. |
Density7.23 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap3.839 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 MauguinP63 [173] |
HallP 6c |
Point Group6 |
Crystal Systemhexagonal |
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) | <1 1 0> | <1 0 1> | 244.2 |
AlN (mp-661) | <0 0 1> | <1 0 0> | 240.4 |
AlN (mp-661) | <1 1 1> | <1 0 0> | 336.6 |
CeO2 (mp-20194) | <1 1 0> | <1 1 0> | 83.3 |
BaF2 (mp-1029) | <1 1 1> | <0 0 1> | 65.7 |
GaN (mp-804) | <1 1 0> | <1 0 0> | 144.3 |
GaN (mp-804) | <1 1 1> | <1 0 0> | 240.4 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 65.7 |
SiO2 (mp-6930) | <1 1 1> | <0 0 1> | 328.4 |
DyScO3 (mp-31120) | <0 1 1> | <1 1 0> | 166.6 |
InAs (mp-20305) | <1 1 0> | <1 0 1> | 162.8 |
InAs (mp-20305) | <1 1 1> | <0 0 1> | 65.7 |
Te2W (mp-22693) | <0 0 1> | <1 0 0> | 336.6 |
Te2W (mp-22693) | <0 1 0> | <0 0 1> | 262.7 |
Te2W (mp-22693) | <0 1 1> | <1 0 0> | 288.5 |
YVO4 (mp-19133) | <1 1 0> | <1 0 0> | 336.6 |
TePb (mp-19717) | <1 1 0> | <1 0 1> | 244.2 |
LaAlO3 (mp-2920) | <1 0 0> | <1 0 0> | 144.3 |
AlN (mp-661) | <1 0 0> | <1 0 0> | 336.6 |
Te2Mo (mp-602) | <1 0 0> | <0 0 1> | 262.7 |
Ag (mp-124) | <1 1 1> | <0 0 1> | 262.7 |
Bi2Te3 (mp-34202) | <0 0 1> | <1 0 0> | 336.6 |
BN (mp-984) | <1 1 1> | <1 0 1> | 244.2 |
AlN (mp-661) | <1 1 0> | <1 1 0> | 83.3 |
CeO2 (mp-20194) | <1 0 0> | <1 0 0> | 240.4 |
CeO2 (mp-20194) | <1 1 1> | <0 0 1> | 197.1 |
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 197.1 |
BaF2 (mp-1029) | <1 1 0> | <1 0 1> | 162.8 |
GaN (mp-804) | <0 0 1> | <1 0 0> | 144.3 |
GaN (mp-804) | <1 0 0> | <1 0 0> | 336.6 |
Bi2Se3 (mp-541837) | <0 0 1> | <0 0 1> | 197.1 |
MoS2 (mp-1434) | <0 0 1> | <1 0 0> | 336.6 |
MoS2 (mp-1434) | <1 1 0> | <1 0 0> | 240.4 |
MoS2 (mp-1434) | <1 1 1> | <1 0 0> | 240.4 |
Al (mp-134) | <1 1 1> | <0 0 1> | 197.1 |
SiO2 (mp-6930) | <1 0 0> | <1 1 0> | 83.3 |
SiO2 (mp-6930) | <1 0 1> | <1 1 1> | 106.1 |
SiO2 (mp-6930) | <1 1 0> | <1 0 0> | 48.1 |
KCl (mp-23193) | <1 1 0> | <1 0 1> | 244.2 |
DyScO3 (mp-31120) | <0 0 1> | <1 0 0> | 96.2 |
DyScO3 (mp-31120) | <1 1 0> | <1 0 0> | 192.3 |
LiGaO2 (mp-5854) | <0 0 1> | <1 1 0> | 83.3 |
LiGaO2 (mp-5854) | <0 1 0> | <1 0 0> | 336.6 |
LiGaO2 (mp-5854) | <0 1 1> | <0 0 1> | 131.4 |
LiGaO2 (mp-5854) | <1 0 0> | <1 0 0> | 144.3 |
LiGaO2 (mp-5854) | <1 1 0> | <0 0 1> | 197.1 |
CdTe (mp-406) | <1 1 0> | <1 0 1> | 244.2 |
KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 197.1 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 197.1 |
LiF (mp-1138) | <1 1 1> | <0 0 1> | 197.1 |
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 |
---|---|---|---|
Na2CO3 (mp-20495) | 0.7362 | 0.020 | 3 |
Rb2CO3 (mp-4138) | 0.7161 | 0.000 | 3 |
CaCO3 (mp-553939) | 0.7130 | 0.014 | 3 |
K2CO3 (mp-554072) | 0.6502 | 0.002 | 3 |
CaCO3 (mp-560265) | 0.6768 | 0.008 | 3 |
La3BWO9 (mp-614369) | 0.1899 | 0.000 | 4 |
Tb3BWO9 (mp-645218) | 0.1341 | 0.000 | 4 |
Nd3BWO9 (mp-565233) | 0.0747 | 0.000 | 4 |
Gd3BWO9 (mp-565583) | 0.0894 | 0.000 | 4 |
Pr3BWO9 (mp-566052) | 0.0947 | 0.000 | 4 |
KCoH3(CO2)3 (mp-973926) | 0.7125 | 0.172 | 5 |
Sr6YSc(BO3)6 (mp-18043) | 0.7244 | 0.000 | 5 |
Na2YbC2O6F (mp-555505) | 0.7033 | 0.019 | 5 |
Na4Zr2Ti(CO4)4 (mp-560843) | 0.6485 | 0.000 | 5 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesW: 6.2 eV |
PseudopotentialsVASP PAW: Sm_3 B W_pv O |
Final Energy/Atom-8.1869 eV |
Corrected Energy-250.5757 eV
-250.5757 eV = -229.2325 eV (uncorrected energy) - 12.6412 eV (MP Anion Correction) - 8.7020 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)