Final Magnetic Moment0.999 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-2.198 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.121 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. |
Density4.64 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToCaCo(GeO3)2 |
Band Gap1.985 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%)
Select an element to display a spectrum averaged over all sites of that element in the structure.
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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
LaAlO3 (mp-2920) | <0 0 1> | <0 0 1> | 48.9 |
LaAlO3 (mp-2920) | <1 0 1> | <0 0 1> | 146.7 |
LaAlO3 (mp-2920) | <1 1 0> | <0 0 1> | 244.5 |
LaAlO3 (mp-2920) | <1 1 1> | <0 0 1> | 244.5 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 342.3 |
AlN (mp-661) | <1 0 0> | <1 0 0> | 94.5 |
AlN (mp-661) | <1 1 0> | <0 0 1> | 244.5 |
AlN (mp-661) | <1 1 1> | <0 0 1> | 195.6 |
CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 146.7 |
CeO2 (mp-20194) | <1 1 0> | <0 0 1> | 244.5 |
SiO2 (mp-6930) | <1 0 0> | <1 0 0> | 283.6 |
SiO2 (mp-6930) | <1 0 1> | <1 0 0> | 283.6 |
KCl (mp-23193) | <1 0 0> | <0 0 1> | 244.5 |
KCl (mp-23193) | <1 1 0> | <1 0 1> | 116.3 |
KCl (mp-23193) | <1 1 1> | <0 0 1> | 146.7 |
BaF2 (mp-1029) | <1 1 0> | <0 1 1> | 288.9 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 342.3 |
GaN (mp-804) | <1 0 0> | <0 1 1> | 216.7 |
GaN (mp-804) | <1 0 1> | <0 1 1> | 288.9 |
GaN (mp-804) | <1 1 0> | <0 0 1> | 146.7 |
GaN (mp-804) | <1 1 1> | <1 1 0> | 216.9 |
DyScO3 (mp-31120) | <0 0 1> | <0 0 1> | 244.5 |
DyScO3 (mp-31120) | <0 1 0> | <0 0 1> | 293.4 |
ZnSe (mp-1190) | <1 1 1> | <0 0 1> | 342.3 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 293.4 |
CdS (mp-672) | <1 0 0> | <1 1 1> | 255.8 |
LiF (mp-1138) | <1 0 0> | <0 1 0> | 319.0 |
Te2W (mp-22693) | <0 0 1> | <0 0 1> | 244.5 |
YVO4 (mp-19133) | <1 1 0> | <0 1 0> | 319.0 |
TePb (mp-19717) | <1 0 0> | <0 0 1> | 342.3 |
TePb (mp-19717) | <1 1 0> | <0 0 1> | 244.5 |
TePb (mp-19717) | <1 1 1> | <0 0 1> | 146.7 |
Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 97.8 |
Ag (mp-124) | <1 0 0> | <0 0 1> | 342.3 |
Ag (mp-124) | <1 1 1> | <0 1 0> | 212.6 |
GaSe (mp-1943) | <0 0 1> | <0 1 0> | 265.8 |
BN (mp-984) | <0 0 1> | <1 0 0> | 283.6 |
BN (mp-984) | <1 0 0> | <0 1 1> | 288.9 |
LiNbO3 (mp-3731) | <0 0 1> | <0 0 1> | 48.9 |
LiNbO3 (mp-3731) | <1 0 0> | <0 0 1> | 146.7 |
Bi2Se3 (mp-541837) | <0 0 1> | <0 0 1> | 293.4 |
LiGaO2 (mp-5854) | <0 0 1> | <0 0 1> | 195.6 |
LiGaO2 (mp-5854) | <1 0 0> | <0 0 1> | 244.5 |
LiGaO2 (mp-5854) | <1 1 1> | <0 1 1> | 288.9 |
CdTe (mp-406) | <1 0 0> | <0 0 1> | 342.3 |
CdTe (mp-406) | <1 1 0> | <0 0 1> | 244.5 |
CdTe (mp-406) | <1 1 1> | <0 0 1> | 146.7 |
SiC (mp-11714) | <0 0 1> | <0 1 1> | 216.7 |
SiC (mp-11714) | <1 0 0> | <1 0 0> | 94.5 |
SiC (mp-11714) | <1 1 0> | <1 0 0> | 283.6 |
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 |
---|---|---|---|
Li9V14O35 (mp-850769) | 0.5803 | 0.049 | 3 |
Cu4Bi4S9 (mp-559551) | 0.7317 | 0.009 | 3 |
Na9V14O35 (mp-578824) | 0.7359 | 0.000 | 3 |
Ca2V2O7 (mp-32434) | 0.6508 | 0.000 | 3 |
Na6Mn7O10 (mp-775633) | 0.7231 | 0.077 | 3 |
Li4Ni3P4O15 (mp-705421) | 0.5736 | 0.031 | 4 |
CaNi(GeO3)2 (mvc-8333) | 0.1385 | 0.107 | 4 |
CaCr(GeO3)2 (mvc-8340) | 0.5009 | 0.267 | 4 |
CaFe(GeO3)2 (mvc-8866) | 0.1793 | 0.031 | 4 |
CaMn(GeO3)2 (mvc-8897) | 0.3269 | 0.029 | 4 |
SrPrGaCuO5 (mp-691074) | 0.7314 | 0.145 | 5 |
LiMnPO4F (mp-762683) | 0.7447 | 0.211 | 5 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesCo: 3.32 eV |
PseudopotentialsVASP PAW: Ca_sv Co Ge_d O |
Final Energy/Atom-6.3920 eV |
Corrected Energy-278.7186 eV
Uncorrected energy = -255.6786 eV
Composition-based energy adjustment (-0.687 eV/atom x 24.0 atoms) = -16.4880 eV
Composition-based energy adjustment (-1.638 eV/atom x 4.0 atoms) = -6.5520 eV
Corrected energy = -278.7186 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)