Final Magnetic Moment0.004 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-2.286 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.158 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. |
Density3.84 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToLiCoO2 + SiO2 |
Band Gap0.892 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) | <0 0 1> | <1 0 -1> | 168.7 |
AlN (mp-661) | <1 0 0> | <1 1 -1> | 64.1 |
AlN (mp-661) | <1 0 1> | <0 1 0> | 214.6 |
AlN (mp-661) | <1 1 0> | <0 1 0> | 276.0 |
AlN (mp-661) | <1 1 1> | <1 1 0> | 229.1 |
CeO2 (mp-20194) | <1 0 0> | <1 1 -1> | 320.3 |
CeO2 (mp-20194) | <1 1 0> | <1 0 -1> | 168.7 |
CeO2 (mp-20194) | <1 1 1> | <1 0 0> | 209.8 |
GaAs (mp-2534) | <1 0 0> | <0 1 0> | 367.9 |
BaF2 (mp-1029) | <1 0 0> | <1 0 -1> | 281.2 |
BaF2 (mp-1029) | <1 1 0> | <1 0 -1> | 56.2 |
BaF2 (mp-1029) | <1 1 1> | <1 0 -1> | 281.2 |
GaN (mp-804) | <0 0 1> | <0 1 0> | 214.6 |
GaN (mp-804) | <1 0 0> | <0 1 0> | 122.6 |
GaN (mp-804) | <1 0 1> | <0 1 0> | 153.3 |
GaN (mp-804) | <1 1 0> | <1 1 0> | 229.1 |
GaN (mp-804) | <1 1 1> | <0 1 1> | 265.4 |
SiO2 (mp-6930) | <0 0 1> | <1 0 0> | 279.8 |
SiO2 (mp-6930) | <1 0 0> | <0 1 0> | 276.0 |
SiO2 (mp-6930) | <1 0 1> | <0 1 0> | 276.0 |
SiO2 (mp-6930) | <1 1 0> | <0 0 1> | 303.2 |
SiO2 (mp-6930) | <1 1 1> | <1 0 0> | 209.8 |
KCl (mp-23193) | <1 0 0> | <1 0 -1> | 281.2 |
KCl (mp-23193) | <1 1 0> | <1 0 -1> | 56.2 |
KCl (mp-23193) | <1 1 1> | <1 0 -1> | 281.2 |
DyScO3 (mp-31120) | <0 0 1> | <1 0 -1> | 337.4 |
DyScO3 (mp-31120) | <0 1 0> | <1 0 0> | 209.8 |
DyScO3 (mp-31120) | <0 1 1> | <0 0 1> | 259.9 |
DyScO3 (mp-31120) | <1 0 0> | <0 1 1> | 318.4 |
DyScO3 (mp-31120) | <1 1 1> | <0 1 1> | 212.3 |
InAs (mp-20305) | <1 0 0> | <1 1 -1> | 192.2 |
InAs (mp-20305) | <1 1 0> | <1 0 -1> | 56.2 |
ZnSe (mp-1190) | <1 0 0> | <0 1 0> | 367.9 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 346.5 |
KTaO3 (mp-3614) | <1 1 0> | <1 1 0> | 229.1 |
CdS (mp-672) | <0 0 1> | <1 0 -1> | 225.0 |
CdS (mp-672) | <1 0 0> | <1 1 -1> | 256.2 |
CdS (mp-672) | <1 0 1> | <0 0 1> | 303.2 |
CdS (mp-672) | <1 1 0> | <0 0 1> | 259.9 |
CdS (mp-672) | <1 1 1> | <1 1 0> | 152.7 |
LiF (mp-1138) | <1 0 0> | <0 1 1> | 318.4 |
LiF (mp-1138) | <1 1 0> | <1 1 -1> | 256.2 |
Te2W (mp-22693) | <0 0 1> | <1 0 -1> | 112.5 |
Te2W (mp-22693) | <0 1 0> | <1 0 0> | 279.8 |
Te2W (mp-22693) | <1 0 0> | <1 1 -1> | 192.2 |
YVO4 (mp-19133) | <0 0 1> | <1 1 -1> | 320.3 |
YVO4 (mp-19133) | <1 0 0> | <1 0 -1> | 225.0 |
YVO4 (mp-19133) | <1 1 0> | <1 1 -1> | 64.1 |
Te2Mo (mp-602) | <1 0 0> | <1 0 0> | 279.8 |
Te2Mo (mp-602) | <1 0 1> | <1 0 0> | 279.8 |
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 |
---|---|---|---|
LiAg2F4 (mp-752878) | 0.2970 | 0.047 | 3 |
Li2FeF4 (mp-777588) | 0.4748 | 0.103 | 3 |
CoGeO3 (mp-24885) | 0.4857 | 0.063 | 3 |
MgGeO3 (mp-4819) | 0.4709 | 0.000 | 3 |
Mn(AgO2)2 (mp-554049) | 0.4079 | 0.185 | 3 |
LiVSiO4 (mp-767049) | 0.2144 | 0.011 | 4 |
LiTiSiO4 (mp-753580) | 0.2335 | 0.086 | 4 |
LiTiSiO4 (mp-753349) | 0.3819 | 0.069 | 4 |
LiFeSiO4 (mp-861542) | 0.2137 | 0.181 | 4 |
LiMnSiO4 (mp-780533) | 0.2305 | 0.044 | 4 |
Fe21O32 (mp-698578) | 0.6663 | 0.195 | 2 |
Mn2O3 (mp-779818) | 0.6463 | 0.079 | 2 |
Fe5O8 (mp-543082) | 0.6569 | 0.163 | 2 |
Al2O3 (mp-7048) | 0.5620 | 0.009 | 2 |
Ga2O3 (mp-886) | 0.5707 | 0.000 | 2 |
Li4Mn3Nb3(SbO8)2 (mp-773620) | 0.5832 | 0.172 | 5 |
SrLi4Ca(SiO4)2 (mp-555089) | 0.6071 | 0.000 | 5 |
Li4Nb2Fe3Te3O16 (mp-765556) | 0.6074 | 0.259 | 5 |
Na2TiZn2SiO7 (mp-13810) | 0.4596 | 0.000 | 5 |
Na2TiZn2GeO7 (mp-14065) | 0.5196 | 0.007 | 5 |
Li2Mg2MnFe(PO4)4 (mp-849669) | 0.6270 | 0.008 | 6 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesCo: 3.32 eV |
PseudopotentialsVASP PAW: Li_sv Co Si O |
Final Energy/Atom-6.5073 eV |
Corrected Energy-200.9375 eV
-200.9375 eV = -182.2049 eV (uncorrected energy) - 11.2366 eV (MP Anion Correction) - 7.4960 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)