Final Magnetic Moment0.022 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 / Atom0.034 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.114 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. |
Density12.89 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToUSn3 + U |
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 MauguinP6m2 [187] |
HallP 6 2 |
Point Group6m2 |
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%)
Select an element to display a spectrum averaged over all sites of that element in the structure.
Apply Gaussian smoothing:
Download spectra for every symmetrically equivalent absorption site in the structure.
Download FEFF Input parameters.
substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
LaAlO3 (mp-2920) | <0 0 1> | <0 0 1> | 25.1 |
LaAlO3 (mp-2920) | <1 0 0> | <1 1 0> | 147.7 |
LaAlO3 (mp-2920) | <1 1 0> | <1 0 0> | 255.8 |
LaAlO3 (mp-2920) | <1 1 1> | <0 0 1> | 125.7 |
LaAlO3 (mp-2920) | <1 0 1> | <0 0 1> | 75.4 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 8.4 |
AlN (mp-661) | <1 0 0> | <1 0 1> | 76.0 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 125.7 |
AlN (mp-661) | <1 1 0> | <0 0 1> | 134.1 |
AlN (mp-661) | <1 1 1> | <0 0 1> | 142.5 |
CeO2 (mp-20194) | <1 0 0> | <1 1 0> | 29.5 |
CeO2 (mp-20194) | <1 1 0> | <1 0 0> | 85.3 |
CeO2 (mp-20194) | <1 1 1> | <0 0 1> | 159.2 |
GaAs (mp-2534) | <1 0 0> | <1 1 0> | 265.8 |
GaAs (mp-2534) | <1 1 0> | <1 1 1> | 92.1 |
GaAs (mp-2534) | <1 1 1> | <0 0 1> | 58.7 |
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 201.1 |
BaF2 (mp-1029) | <1 1 0> | <0 0 1> | 167.6 |
BaF2 (mp-1029) | <1 1 1> | <0 0 1> | 209.5 |
GaN (mp-804) | <0 0 1> | <1 1 0> | 88.6 |
GaN (mp-804) | <1 0 0> | <1 1 0> | 88.6 |
GaN (mp-804) | <1 0 1> | <0 0 1> | 134.1 |
GaN (mp-804) | <1 1 0> | <1 1 0> | 29.5 |
GaN (mp-804) | <1 1 1> | <1 0 0> | 119.4 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 159.2 |
SiO2 (mp-6930) | <1 0 0> | <0 0 1> | 134.1 |
SiO2 (mp-6930) | <1 0 1> | <1 0 1> | 209.0 |
SiO2 (mp-6930) | <1 1 0> | <1 0 0> | 187.6 |
SiO2 (mp-6930) | <1 1 1> | <0 0 1> | 268.2 |
KCl (mp-23193) | <1 0 0> | <0 0 1> | 201.1 |
KCl (mp-23193) | <1 1 0> | <0 0 1> | 167.6 |
KCl (mp-23193) | <1 1 1> | <0 0 1> | 209.5 |
DyScO3 (mp-31120) | <0 0 1> | <0 0 1> | 150.9 |
DyScO3 (mp-31120) | <0 1 0> | <1 0 0> | 85.3 |
DyScO3 (mp-31120) | <0 1 1> | <1 1 0> | 206.7 |
DyScO3 (mp-31120) | <1 0 0> | <0 0 1> | 234.7 |
DyScO3 (mp-31120) | <1 0 1> | <1 1 1> | 214.9 |
DyScO3 (mp-31120) | <1 1 0> | <1 0 0> | 255.8 |
DyScO3 (mp-31120) | <1 1 1> | <1 0 1> | 285.0 |
InAs (mp-20305) | <1 0 0> | <1 1 0> | 147.7 |
InAs (mp-20305) | <1 1 0> | <0 0 1> | 167.6 |
InAs (mp-20305) | <1 1 1> | <0 0 1> | 209.5 |
ZnSe (mp-1190) | <1 0 0> | <1 1 0> | 265.8 |
ZnSe (mp-1190) | <1 1 0> | <1 1 1> | 92.1 |
ZnSe (mp-1190) | <1 1 1> | <0 0 1> | 58.7 |
KTaO3 (mp-3614) | <1 0 0> | <1 1 0> | 147.7 |
KTaO3 (mp-3614) | <1 1 0> | <1 1 1> | 92.1 |
KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 109.0 |
Te2W (mp-22693) | <0 0 1> | <0 0 1> | 67.0 |
Te2W (mp-22693) | <0 1 0> | <0 0 1> | 167.6 |
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.
Once you have registered you can also "vote" for full calculation of this material's elastic properties.
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Cr8Ni50Mo15W2 (mp-767372) | 0.3867 | 0.028 | 4 |
CrFeCoNi (mp-1012640) | 0.3019 | 0.118 | 4 |
CrFeCoNi (mp-1096923) | 0.4359 | 0.193 | 4 |
VMo (mp-995205) | 0.0614 | 0.389 | 2 |
NaCu (mp-976292) | 0.0507 | 0.385 | 2 |
PaPt3 (mp-862858) | 0.0481 | 0.000 | 2 |
UPt3 (mp-30855) | 0.0204 | 0.000 | 2 |
MgCd5 (mp-1094742) | 0.0563 | 0.013 | 2 |
Xe (mp-972256) | 0.2094 | 0.000 | 1 |
Cr (mp-89) | 0.0938 | 0.420 | 1 |
Er (mp-99) | 0.2118 | 0.010 | 1 |
Ce (mp-20736) | 0.0127 | 0.097 | 1 |
Ho (mp-144) | 0.2119 | 0.014 | 1 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: U Sn_d |
Final Energy/Atom-7.6078 eV |
Corrected Energy-15.2157 eV
-15.2157 eV = -15.2157 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)