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-2.781 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. |
Density5.48 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap2.328 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 0 1> | 158.5 |
LaAlO3 (mp-2920) | <1 0 1> | <0 0 1> | 158.5 |
LaAlO3 (mp-2920) | <1 0 0> | <0 1 1> | 216.2 |
AlN (mp-661) | <1 0 0> | <1 1 1> | 268.0 |
AlN (mp-661) | <1 0 1> | <1 0 -1> | 91.0 |
CeO2 (mp-20194) | <1 0 0> | <1 1 0> | 211.7 |
CeO2 (mp-20194) | <1 1 1> | <1 1 -1> | 315.7 |
AlN (mp-661) | <0 0 1> | <0 1 0> | 218.9 |
AlN (mp-661) | <1 1 0> | <0 1 1> | 54.1 |
AlN (mp-661) | <1 1 1> | <1 1 0> | 141.1 |
CeO2 (mp-20194) | <1 1 0> | <0 1 0> | 43.8 |
GaAs (mp-2534) | <1 0 0> | <0 1 0> | 131.4 |
GaAs (mp-2534) | <1 1 0> | <1 0 -1> | 45.5 |
GaAs (mp-2534) | <1 1 1> | <0 1 0> | 218.9 |
BaF2 (mp-1029) | <1 0 0> | <1 1 -1> | 315.7 |
BaF2 (mp-1029) | <1 1 0> | <0 1 0> | 175.2 |
GaN (mp-804) | <0 0 1> | <0 1 1> | 54.1 |
GaN (mp-804) | <1 0 0> | <1 0 -1> | 182.0 |
GaN (mp-804) | <1 0 1> | <0 0 1> | 253.5 |
GaN (mp-804) | <1 1 0> | <0 1 0> | 87.6 |
GaN (mp-804) | <1 1 1> | <0 1 1> | 216.2 |
SiO2 (mp-6930) | <1 0 0> | <0 1 1> | 54.1 |
SiO2 (mp-6930) | <1 0 1> | <0 1 1> | 270.3 |
SiO2 (mp-6930) | <1 1 0> | <0 0 1> | 95.1 |
KCl (mp-23193) | <1 0 0> | <1 1 -1> | 315.7 |
KCl (mp-23193) | <1 1 0> | <0 1 0> | 175.2 |
DyScO3 (mp-31120) | <0 0 1> | <0 0 1> | 31.7 |
DyScO3 (mp-31120) | <0 1 1> | <0 1 1> | 54.1 |
DyScO3 (mp-31120) | <1 0 0> | <1 0 -1> | 45.5 |
DyScO3 (mp-31120) | <1 1 0> | <1 1 -1> | 63.1 |
DyScO3 (mp-31120) | <0 1 0> | <0 1 0> | 43.8 |
DyScO3 (mp-31120) | <1 0 1> | <1 0 0> | 55.3 |
DyScO3 (mp-31120) | <1 1 1> | <1 1 0> | 70.6 |
InAs (mp-20305) | <1 0 0> | <1 1 -1> | 315.7 |
ZnSe (mp-1190) | <1 0 0> | <1 1 -1> | 63.1 |
ZnSe (mp-1190) | <1 1 0> | <1 0 -1> | 45.5 |
KTaO3 (mp-3614) | <1 1 0> | <1 0 -1> | 45.5 |
KTaO3 (mp-3614) | <1 1 1> | <1 0 0> | 55.3 |
ZnSe (mp-1190) | <1 1 1> | <0 1 0> | 218.9 |
KTaO3 (mp-3614) | <1 0 0> | <0 1 0> | 131.4 |
CdS (mp-672) | <0 0 1> | <0 1 0> | 306.5 |
CdS (mp-672) | <1 0 1> | <0 1 0> | 218.9 |
CdS (mp-672) | <1 1 1> | <1 1 -1> | 252.6 |
CdS (mp-672) | <1 0 0> | <1 0 1> | 233.5 |
CdS (mp-672) | <1 1 0> | <0 0 1> | 253.5 |
LiF (mp-1138) | <1 0 0> | <1 0 -1> | 136.5 |
LiF (mp-1138) | <1 1 0> | <0 0 1> | 95.1 |
LiF (mp-1138) | <1 1 1> | <1 0 -1> | 227.5 |
Te2W (mp-22693) | <0 1 0> | <1 0 -1> | 273.0 |
Te2W (mp-22693) | <0 1 1> | <0 0 1> | 285.2 |
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 |
---|---|---|---|
SrBiO3 (mp-29164) | 0.1779 | 0.000 | 3 |
Na3FeF6 (mp-560311) | 0.2445 | 0.000 | 3 |
Na3CrF6 (mp-560929) | 0.2574 | 0.000 | 3 |
CaMoO3 (mvc-16572) | 0.2371 | 0.010 | 3 |
Na3CrF6 (mp-636757) | 0.2606 | 0.000 | 3 |
Ca2FeWO6 (mvc-5076) | 0.1153 | 0.000 | 4 |
Ca2VWO6 (mvc-5055) | 0.1150 | 0.029 | 4 |
Sr2CaUO6 (mp-14551) | 0.1271 | 0.000 | 4 |
Ca2MnWO6 (mvc-11623) | 0.0213 | 0.000 | 4 |
Ca2FeMoO6 (mp-18783) | 0.1203 | 0.000 | 4 |
FeSb3 (mp-971669) | 0.6911 | 0.000 | 2 |
Pb3O4 (mp-636813) | 0.6149 | 0.037 | 2 |
Te2Ir (mp-569322) | 0.7180 | 0.015 | 2 |
Al2O3 (mp-642363) | 0.6926 | 0.279 | 2 |
CoSb3 (mp-1317) | 0.6999 | 0.000 | 2 |
CaLaMnMoO6 (mp-705412) | 0.1544 | 0.000 | 5 |
LiLaNdSbO6 (mp-776091) | 0.1809 | 0.006 | 5 |
CaLaTaFeO6 (mvc-9005) | 0.1343 | 0.000 | 5 |
CaLaCrBiO6 (mvc-9978) | 0.1822 | 0.083 | 5 |
CaLaMnRuO6 (mp-690556) | 0.1811 | 0.000 | 5 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesMn: 3.9 eVW: 6.2 eV |
PseudopotentialsVASP PAW: O Ca_sv Mn_pv W_pv |
Final Energy/Atom-7.3361 eV |
Corrected Energy-167.2139 eV
-167.2139 eV = -146.7227 eV (uncorrected energy) - 12.0637 eV (MP Advanced Correction) - 8.4275 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)