Final Magnetic Moment0.008 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-3.272 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. |
Density2.65 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap5.153 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 MauguinP6/mcc [192] |
Hall-P 6 2c |
Point Group6/mmm |
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] |
---|---|---|---|
AlN (mp-661) | <1 1 0> | <0 0 1> | 273.1 |
BaF2 (mp-1029) | <1 1 1> | <0 0 1> | 273.1 |
GaN (mp-804) | <1 1 0> | <1 0 1> | 174.9 |
SiO2 (mp-6930) | <0 0 1> | <1 0 1> | 174.9 |
KCl (mp-23193) | <1 1 1> | <0 0 1> | 273.1 |
InAs (mp-20305) | <1 1 1> | <0 0 1> | 273.1 |
Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 273.1 |
Te2Mo (mp-602) | <1 0 1> | <0 0 1> | 273.1 |
Ag (mp-124) | <1 1 1> | <0 0 1> | 91.0 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 0 1> | 273.1 |
BN (mp-984) | <0 0 1> | <1 0 1> | 174.9 |
BN (mp-984) | <1 1 0> | <0 0 1> | 273.1 |
MoS2 (mp-1434) | <0 0 1> | <0 0 1> | 273.1 |
LiGaO2 (mp-5854) | <0 0 1> | <0 0 1> | 273.1 |
LiGaO2 (mp-5854) | <0 1 1> | <1 0 1> | 174.9 |
Mg (mp-153) | <0 0 1> | <0 0 1> | 273.1 |
PbS (mp-21276) | <1 1 0> | <1 0 0> | 149.3 |
InP (mp-20351) | <1 1 0> | <1 0 0> | 149.3 |
Ni (mp-23) | <1 1 1> | <0 0 1> | 273.1 |
PbSe (mp-2201) | <1 1 1> | <0 0 1> | 273.1 |
Au (mp-81) | <1 1 0> | <1 0 0> | 149.3 |
Au (mp-81) | <1 1 1> | <0 0 1> | 91.0 |
CdSe (mp-2691) | <1 1 1> | <0 0 1> | 273.1 |
WS2 (mp-224) | <0 0 1> | <0 0 1> | 273.1 |
C (mp-48) | <0 0 1> | <0 0 1> | 273.1 |
ZrO2 (mp-2858) | <0 0 1> | <0 0 1> | 273.1 |
Ge(Bi3O5)4 (mp-23352) | <1 1 0> | <1 0 0> | 149.3 |
CaCO3 (mp-3953) | <0 0 1> | <1 0 1> | 174.9 |
CaCO3 (mp-3953) | <1 0 0> | <1 0 1> | 174.9 |
GaSb (mp-1156) | <1 1 1> | <0 0 1> | 273.1 |
Cu (mp-30) | <1 1 0> | <1 0 0> | 149.3 |
Cu (mp-30) | <1 1 1> | <0 0 1> | 91.0 |
LiAlO2 (mp-3427) | <0 0 1> | <0 0 1> | 273.1 |
Fe2O3 (mp-24972) | <0 0 1> | <0 0 1> | 91.0 |
ZnTe (mp-2176) | <1 1 1> | <0 0 1> | 273.1 |
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 |
---|---|---|---|
Li3Cr(Si2O5)3 (mp-779823) | 0.6462 | 0.042 | 4 |
Li3Fe(Si2O5)3 (mp-779273) | 0.6641 | 0.046 | 4 |
Li2Mn5(Si2O5)6 (mp-853136) | 0.6704 | 0.055 | 4 |
Li2Si12(NiO6)5 (mp-773694) | 0.6467 | 0.160 | 4 |
KMn2Zn3(Si2O5)6 (mp-704116) | 0.2967 | 0.107 | 5 |
KLi3Si12(SnO15)2 (mp-6844) | 0.1494 | 0.000 | 5 |
BaMg2Al6(Si3O10)3 (mp-694056) | 0.6767 | 0.031 | 5 |
KNa2LiZr2(Si2O5)6 (mp-851118) | 0.6280 | 0.010 | 6 |
KNa2Li3Fe2(Si2O5)6 (mp-19560) | 0.6784 | 0.000 | 6 |
KNa2Li3Cr2(Si2O5)6 (mp-19586) | 0.6782 | 0.000 | 6 |
KNa2Li3Zr2(Si2O5)6 (mp-851120) | 0.6319 | 0.057 | 6 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: K_sv Li_sv Zr_sv Si O |
Final Energy/Atom-7.7801 eV |
Corrected Energy-789.0224 eV
-789.0224 eV = -746.8850 eV (uncorrected energy) - 42.1374 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)