Final Magnetic Moment0.793 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 / Atom0.002 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.074 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. |
Density4.23 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToTiBe2 + Ti |
Band Gap0.000 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 MauguinP63/mmc [194] |
Hall-P 6c 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] |
---|---|---|---|
LaAlO3 (mp-2920) | <0 0 1> | <0 0 1> | 26.7 |
LaAlO3 (mp-2920) | <1 0 0> | <1 0 1> | 73.0 |
LaAlO3 (mp-2920) | <1 0 1> | <0 0 1> | 80.1 |
LaAlO3 (mp-2920) | <1 1 1> | <0 0 1> | 133.4 |
AlN (mp-661) | <1 0 0> | <1 0 0> | 224.1 |
AlN (mp-661) | <1 1 0> | <1 0 0> | 199.2 |
AlN (mp-661) | <1 1 1> | <1 0 0> | 174.3 |
CeO2 (mp-20194) | <1 1 0> | <1 0 0> | 174.3 |
LaAlO3 (mp-2920) | <1 1 0> | <1 1 0> | 129.4 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 26.7 |
GaN (mp-804) | <1 0 0> | <1 0 0> | 273.9 |
GaN (mp-804) | <1 0 1> | <0 0 1> | 293.6 |
GaN (mp-804) | <1 1 0> | <1 0 1> | 146.0 |
GaN (mp-804) | <1 1 1> | <1 0 0> | 124.5 |
AlN (mp-661) | <0 0 1> | <1 0 1> | 109.5 |
AlN (mp-661) | <1 0 1> | <1 1 0> | 215.7 |
CeO2 (mp-20194) | <1 0 0> | <1 0 0> | 124.5 |
CeO2 (mp-20194) | <1 1 1> | <1 0 1> | 255.5 |
GaAs (mp-2534) | <1 0 0> | <1 1 0> | 301.9 |
GaAs (mp-2534) | <1 1 1> | <0 0 1> | 240.2 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 186.8 |
SiO2 (mp-6930) | <1 0 0> | <1 0 0> | 199.2 |
SiO2 (mp-6930) | <1 0 1> | <1 1 0> | 215.7 |
SiO2 (mp-6930) | <1 1 0> | <1 0 1> | 146.0 |
SiO2 (mp-6930) | <1 1 1> | <1 0 0> | 323.7 |
BaF2 (mp-1029) | <1 0 0> | <1 0 0> | 199.2 |
BaF2 (mp-1029) | <1 1 0> | <1 1 0> | 172.5 |
KCl (mp-23193) | <1 0 0> | <1 0 0> | 199.2 |
KCl (mp-23193) | <1 1 0> | <1 1 0> | 172.5 |
DyScO3 (mp-31120) | <0 0 1> | <1 0 0> | 124.5 |
DyScO3 (mp-31120) | <0 1 0> | <1 0 0> | 174.3 |
DyScO3 (mp-31120) | <0 1 1> | <0 0 1> | 53.4 |
DyScO3 (mp-31120) | <1 0 1> | <1 1 0> | 215.7 |
DyScO3 (mp-31120) | <1 1 0> | <0 0 1> | 320.2 |
DyScO3 (mp-31120) | <1 1 1> | <1 1 1> | 202.9 |
InAs (mp-20305) | <1 0 0> | <1 0 0> | 199.2 |
InAs (mp-20305) | <1 1 1> | <1 0 0> | 199.2 |
ZnSe (mp-1190) | <1 0 0> | <1 1 0> | 301.9 |
ZnSe (mp-1190) | <1 1 1> | <0 0 1> | 240.2 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 80.1 |
KTaO3 (mp-3614) | <1 1 0> | <0 0 1> | 160.1 |
KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 26.7 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 106.7 |
CdS (mp-672) | <1 0 0> | <1 0 0> | 149.4 |
LiF (mp-1138) | <1 0 0> | <1 0 1> | 255.5 |
LiF (mp-1138) | <1 1 0> | <1 1 0> | 258.8 |
LiF (mp-1138) | <1 1 1> | <1 0 1> | 328.5 |
Te2W (mp-22693) | <0 0 1> | <1 0 0> | 149.4 |
Te2W (mp-22693) | <0 1 0> | <1 0 0> | 224.1 |
Te2W (mp-22693) | <0 1 1> | <1 0 0> | 298.8 |
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 |
---|---|---|---|
Cr8Ni50Mo15W2 (mp-767372) | 0.3539 | 0.028 | 4 |
CrFeCoNi (mp-1012640) | 0.2188 | 0.065 | 4 |
CrFeCoNi (mp-1096923) | 0.3485 | 0.193 | 4 |
Zn3Se (mp-982778) | 0.0764 | 0.494 | 2 |
Cs3Yb (mp-979983) | 0.0396 | 0.195 | 2 |
Rb3Er (mp-974672) | 0.0565 | 0.631 | 2 |
Ni3Au (mp-976838) | 0.0793 | 0.105 | 2 |
GaFe3 (mp-1078766) | 0.0799 | 0.015 | 2 |
K (mp-972981) | 0.2688 | 0.008 | 1 |
Y (mp-1059189) | 0.2614 | 0.004 | 1 |
Er (mp-99) | 0.2819 | 0.007 | 1 |
Ho (mp-144) | 0.2819 | 0.010 | 1 |
Pr (mp-1009594) | 0.2632 | 0.032 | 1 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Ti_pv Be_sv |
Final Energy/Atom-6.8549 eV |
Corrected Energy-54.8391 eV
-54.8391 eV = -54.8391 eV (uncorrected energy)
|
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)