Final Magnetic Moment1.026 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-1.528 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.078 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. |
Density1.80 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToH5CNO3 + H2O + CO2 + TiO2 + C |
Band Gap0.019 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 MauguinP6422 [181] |
HallP 64 2c (0 0 1) |
Point Group622 |
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] |
---|---|---|---|
LaAlO3 (mp-2920) | <1 0 0> | <1 0 0> | 296.6 |
CeO2 (mp-20194) | <1 0 0> | <1 0 0> | 296.6 |
CeO2 (mp-20194) | <1 1 0> | <1 1 0> | 171.2 |
CeO2 (mp-20194) | <1 1 1> | <0 0 1> | 209.2 |
BaF2 (mp-1029) | <1 0 0> | <1 0 1> | 121.0 |
BaF2 (mp-1029) | <1 1 0> | <1 1 0> | 171.2 |
BaF2 (mp-1029) | <1 1 1> | <0 0 1> | 69.7 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 278.9 |
GaN (mp-804) | <1 1 0> | <1 0 0> | 296.6 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 278.9 |
KCl (mp-23193) | <1 0 0> | <1 0 1> | 121.0 |
KCl (mp-23193) | <1 1 0> | <1 1 0> | 171.2 |
KCl (mp-23193) | <1 1 1> | <0 0 1> | 69.7 |
DyScO3 (mp-31120) | <0 1 0> | <1 1 0> | 171.2 |
InAs (mp-20305) | <1 1 0> | <0 0 1> | 278.9 |
InAs (mp-20305) | <1 1 1> | <0 0 1> | 69.7 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 1> | 242.0 |
CdS (mp-672) | <1 0 0> | <1 0 0> | 197.7 |
LiF (mp-1138) | <1 1 1> | <0 0 1> | 209.2 |
Te2W (mp-22693) | <0 1 0> | <0 0 1> | 278.9 |
Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 209.2 |
Te2Mo (mp-602) | <1 0 0> | <0 0 1> | 278.9 |
Te2Mo (mp-602) | <1 0 1> | <0 0 1> | 278.9 |
Ag (mp-124) | <1 1 1> | <0 0 1> | 209.2 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 0 1> | 69.7 |
LiNbO3 (mp-3731) | <0 0 1> | <0 0 1> | 69.7 |
Al (mp-134) | <1 0 0> | <1 0 1> | 242.0 |
TeO2 (mp-2125) | <0 1 1> | <1 0 0> | 296.6 |
SiC (mp-7631) | <0 0 1> | <0 0 1> | 209.2 |
LiTaO3 (mp-3666) | <0 0 1> | <0 0 1> | 69.7 |
MgO (mp-1265) | <1 1 1> | <0 0 1> | 278.9 |
TiO2 (mp-2657) | <1 1 1> | <0 0 1> | 209.2 |
Ge3(BiO3)4 (mp-23560) | <1 1 1> | <0 0 1> | 209.2 |
Mg (mp-153) | <1 1 0> | <1 1 0> | 171.2 |
Mg (mp-153) | <1 1 1> | <1 0 0> | 296.6 |
GaP (mp-2490) | <1 0 0> | <1 0 0> | 296.6 |
GaP (mp-2490) | <1 1 0> | <1 1 0> | 171.2 |
GaP (mp-2490) | <1 1 1> | <0 0 1> | 209.2 |
TbScO3 (mp-31119) | <0 1 0> | <1 1 0> | 171.2 |
Ni (mp-23) | <1 1 1> | <0 0 1> | 278.9 |
PbSe (mp-2201) | <1 1 0> | <0 0 1> | 278.9 |
PbSe (mp-2201) | <1 1 1> | <0 0 1> | 69.7 |
BaTiO3 (mp-5986) | <0 0 1> | <1 0 1> | 242.0 |
NdGaO3 (mp-3196) | <0 1 0> | <1 1 0> | 171.2 |
SiC (mp-11714) | <0 0 1> | <0 0 1> | 209.2 |
Si (mp-149) | <1 0 0> | <1 0 0> | 296.6 |
Si (mp-149) | <1 1 0> | <1 1 0> | 171.2 |
Si (mp-149) | <1 1 1> | <0 0 1> | 209.2 |
Au (mp-81) | <1 1 1> | <0 0 1> | 209.2 |
CdSe (mp-2691) | <1 1 0> | <0 0 1> | 278.9 |
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material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Ca(BO2)2 (mp-8056) | 0.7035 | 0.000 | 3 |
Tb(BO2)3 (mp-559434) | 0.6720 | 0.025 | 3 |
Cd(BO2)2 (mp-778103) | 0.7403 | 0.027 | 3 |
Tb(BO2)3 (mp-11112) | 0.7040 | 0.036 | 3 |
KB5(H2O3)4 (mp-706621) | 0.6841 | 0.000 | 4 |
CaB3H7O9 (mp-720430) | 0.5409 | 0.005 | 4 |
CaB3H13O12 (mp-733877) | 0.6995 | 0.012 | 4 |
K2Be(CO2)4 (mp-557246) | 0.6788 | 0.042 | 4 |
ErH3(SO4)3 (mp-24640) | 0.7012 | 0.004 | 4 |
PrPH5CO7 (mp-555094) | 0.4919 | 0.113 | 5 |
InH8C4NO10 (mp-557319) | 0.1148 | 0.028 | 5 |
HoPH5CO7 (mp-557828) | 0.5108 | 0.119 | 5 |
TiH8C4NO10 (mp-557853) | 0.0289 | 0.078 | 5 |
ErPH5CO7 (mp-558204) | 0.5098 | 0.120 | 5 |
TbAgH2C2SO9 (mp-866806) | 0.5254 | 0.048 | 6 |
DyAgH2C2SO9 (mp-866657) | 0.5273 | 0.055 | 6 |
GdH8C10N(O2F3)4 (mp-567268) | 0.6201 | 0.332 | 6 |
CaRe2H6C(NO5)2 (mp-696020) | 0.5135 | 0.031 | 6 |
KDyH2C2SO9 (mp-605166) | 0.6359 | 0.025 | 6 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Ti_pv H C N O |
Final Energy/Atom-6.5750 eV |
Corrected Energy-494.4660 eV
-494.4660 eV = -473.3973 eV (uncorrected energy) - 21.0687 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)