Final Magnetic Moment6.083 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-3.044 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. |
Density2.66 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap3.842 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> | 268.4 |
BaF2 (mp-1029) | <1 1 1> | <0 0 1> | 268.4 |
InAs (mp-20305) | <1 1 1> | <0 0 1> | 268.4 |
Te2Mo (mp-602) | <1 0 1> | <0 0 1> | 268.4 |
Ag (mp-124) | <1 1 0> | <1 0 0> | 145.1 |
Ag (mp-124) | <1 1 1> | <0 0 1> | 89.5 |
BN (mp-984) | <0 0 1> | <0 0 1> | 268.4 |
BN (mp-984) | <1 1 0> | <0 0 1> | 268.4 |
LiNbO3 (mp-3731) | <1 0 0> | <1 0 0> | 145.1 |
C (mp-66) | <1 1 1> | <0 0 1> | 89.5 |
LaF3 (mp-905) | <1 0 0> | <0 0 1> | 268.4 |
PbSe (mp-2201) | <1 1 1> | <0 0 1> | 268.4 |
MoSe2 (mp-1634) | <0 0 1> | <0 0 1> | 268.4 |
ZrO2 (mp-2858) | <0 0 1> | <0 0 1> | 268.4 |
Ge(Bi3O5)4 (mp-23352) | <1 1 0> | <1 0 0> | 145.1 |
CaCO3 (mp-3953) | <0 0 1> | <0 0 1> | 89.5 |
KCl (mp-23193) | <1 1 1> | <0 0 1> | 268.4 |
GaSe (mp-1943) | <0 0 1> | <0 0 1> | 89.5 |
LiGaO2 (mp-5854) | <0 1 0> | <0 0 1> | 268.4 |
LiGaO2 (mp-5854) | <0 1 1> | <1 0 1> | 170.5 |
LiTaO3 (mp-3666) | <1 0 0> | <1 0 0> | 145.1 |
C (mp-66) | <1 1 0> | <1 0 0> | 145.1 |
Au (mp-81) | <1 1 1> | <0 0 1> | 89.5 |
CdSe (mp-2691) | <1 1 1> | <0 0 1> | 268.4 |
WSe2 (mp-1821) | <0 0 1> | <0 0 1> | 268.4 |
CaCO3 (mp-3953) | <1 0 0> | <1 0 1> | 170.5 |
GaSb (mp-1156) | <1 1 1> | <0 0 1> | 268.4 |
Cu (mp-30) | <1 1 1> | <0 0 1> | 89.5 |
LiAlO2 (mp-3427) | <0 0 1> | <0 0 1> | 268.4 |
Fe2O3 (mp-24972) | <0 0 1> | <0 0 1> | 89.5 |
ZnTe (mp-2176) | <1 1 1> | <0 0 1> | 268.4 |
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) | 0.1068 | 0.042 | 4 |
Li3Fe(Si2O5)3 (mp-779273) | 0.0792 | 0.046 | 4 |
Li2Cr5(Si2O5)6 (mp-766715) | 0.6303 | 0.099 | 4 |
Li2Mn5(Si2O5)6 (mp-853136) | 0.3290 | 0.055 | 4 |
Li2Si12(NiO6)5 (mp-773694) | 0.3526 | 0.160 | 4 |
KMn2Zn3(Si2O5)6 (mp-704116) | 0.7258 | 0.107 | 5 |
KLi3Si12(SnO15)2 (mp-6844) | 0.6814 | 0.000 | 5 |
KLi3Zr2(Si2O5)6 (mp-16055) | 0.6782 | 0.000 | 5 |
K3LiMg4(Si2O5)6 (mp-694935) | 0.5719 | 0.002 | 5 |
KNaMg5(Si2O5)6 (mp-690914) | 0.5305 | 0.006 | 5 |
KNa2LiZr2(Si2O5)6 (mp-851118) | 0.3637 | 0.010 | 6 |
KNa2Li3Fe2(Si2O5)6 (mp-19560) | 0.0271 | 0.000 | 6 |
KNa2Li3Zr2(Si2O5)6 (mp-851120) | 0.4036 | 0.057 | 6 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesCr: 3.7 eV |
PseudopotentialsVASP PAW: K_sv Na_pv Li_sv Cr_pv Si O |
Final Energy/Atom-7.3877 eV |
Corrected Energy-787.9895 eV
Uncorrected energy = -738.7735 eV
Composition-based energy adjustment (-0.687 eV/atom x 60.0 atoms) = -41.2200 eV
Composition-based energy adjustment (-1.999 eV/atom x 4.0 atoms) = -7.9960 eV
Corrected energy = -787.9895 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)