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-2.562 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. |
Density3.17 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap4.195 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 MauguinCc [9] |
HallC 2yc |
Point Groupm |
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 1 0> | <1 0 0> | 162.3 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 173.1 |
DyScO3 (mp-31120) | <0 1 1> | <1 0 0> | 162.3 |
LiF (mp-1138) | <1 1 1> | <0 0 1> | 173.1 |
BN (mp-984) | <1 0 1> | <1 0 0> | 162.3 |
GdScO3 (mp-5690) | <0 1 1> | <1 0 0> | 162.3 |
TbScO3 (mp-31119) | <0 1 1> | <1 0 0> | 162.3 |
GdScO3 (mp-5690) | <1 0 1> | <0 0 1> | 173.1 |
Ni (mp-23) | <1 1 0> | <0 0 1> | 173.1 |
SiC (mp-11714) | <1 1 0> | <1 0 0> | 162.3 |
NdGaO3 (mp-3196) | <0 1 1> | <1 0 0> | 162.3 |
MoSe2 (mp-1634) | <0 0 1> | <0 0 1> | 173.1 |
WSe2 (mp-1821) | <0 0 1> | <0 0 1> | 173.1 |
CaCO3 (mp-3953) | <1 0 0> | <0 0 1> | 173.1 |
SrTiO3 (mp-4651) | <1 0 1> | <1 0 0> | 162.3 |
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 |
---|---|---|---|
Zn2SiO4 (mp-3789) | 0.3549 | 0.000 | 3 |
Li2CrO4 (mp-24920) | 0.3548 | 0.000 | 3 |
Zn2SiO4 (mp-1020594) | 0.3156 | 0.010 | 3 |
Li2SO4 (mp-4556) | 0.3393 | 0.000 | 3 |
Li2BeF4 (mp-4622) | 0.3320 | 0.000 | 3 |
LiFePO4 (mp-694615) | 0.0880 | 0.556 | 4 |
LiCoPO4 (mp-863863) | 0.0262 | 0.011 | 4 |
LiFePO4 (mp-766777) | 0.0838 | 0.324 | 4 |
LiCuPO4 (mp-759346) | 0.0877 | 0.034 | 4 |
LiZnPO4 (mp-652479) | 0.0321 | 0.000 | 4 |
Cr3N4 (mp-1014369) | 0.6935 | 0.164 | 2 |
Si3N4 (mp-2245) | 0.6995 | 0.000 | 2 |
SiC2 (mp-1019097) | 0.5463 | 0.562 | 2 |
CN2 (mp-1077595) | 0.6510 | 0.691 | 2 |
Ti3N4 (mp-1080190) | 0.6873 | 0.118 | 2 |
Li4Ga3Si3IO12 (mp-557112) | 0.5025 | 0.000 | 5 |
Li4Al3Ge3IO12 (mp-557456) | 0.6108 | 0.000 | 5 |
Li4Ga3Si3ClO12 (mp-554203) | 0.5667 | 0.000 | 5 |
Li4Ga3Si3BrO12 (mp-556649) | 0.5405 | 0.000 | 5 |
Mn4Be3Ge3SeO12 (mp-25766) | 0.6163 | 0.000 | 5 |
Na2Li2Al3Si3ClO12 (mp-43030) | 0.6275 | 0.003 | 6 |
C (mp-568410) | 0.6175 | 0.507 | 1 |
C (mp-1008374) | 0.6636 | 0.437 | 1 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Li_sv Zn P O |
Final Energy/Atom-6.2141 eV |
Corrected Energy-739.9429 eV
Uncorrected energy = -695.9749 eV
Composition-based energy adjustment (-0.687 eV/atom x 64.0 atoms) = -43.9680 eV
Corrected energy = -739.9429 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)