Final Magnetic Moment0.000 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 / Atom0.000 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom< 0.001 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. |
Density1.47 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToAr |
Band Gap8.506 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%)
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> | 96.4 |
LaAlO3 (mp-2920) | <1 0 0> | <1 0 0> | 208.6 |
LaAlO3 (mp-2920) | <1 0 1> | <0 0 1> | 220.3 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 165.2 |
GaAs (mp-2534) | <1 1 0> | <1 0 1> | 235.9 |
GaAs (mp-2534) | <1 1 1> | <0 0 1> | 55.1 |
BaF2 (mp-1029) | <1 0 0> | <1 1 1> | 188.8 |
BaF2 (mp-1029) | <1 1 1> | <0 0 1> | 261.6 |
GaN (mp-804) | <1 0 0> | <1 0 0> | 130.4 |
GaN (mp-804) | <1 1 1> | <1 0 0> | 234.7 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 261.6 |
SiO2 (mp-6930) | <1 0 0> | <1 0 0> | 260.7 |
SiO2 (mp-6930) | <1 0 1> | <1 0 0> | 182.5 |
SiO2 (mp-6930) | <1 1 1> | <1 0 1> | 265.4 |
KCl (mp-23193) | <1 1 0> | <1 1 0> | 180.6 |
KCl (mp-23193) | <1 1 1> | <0 0 1> | 220.3 |
DyScO3 (mp-31120) | <1 1 0> | <1 0 0> | 312.9 |
InAs (mp-20305) | <1 1 0> | <1 1 0> | 271.0 |
InAs (mp-20305) | <1 1 1> | <0 0 1> | 261.6 |
ZnSe (mp-1190) | <1 1 0> | <1 0 1> | 235.9 |
ZnSe (mp-1190) | <1 1 1> | <0 0 1> | 55.1 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 0> | 78.2 |
CdS (mp-672) | <1 0 1> | <0 0 1> | 220.3 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 82.6 |
LiF (mp-1138) | <1 1 0> | <1 0 1> | 117.9 |
Te2W (mp-22693) | <0 1 0> | <1 1 0> | 316.1 |
Te2W (mp-22693) | <0 1 1> | <0 0 1> | 179.0 |
Te2W (mp-22693) | <1 0 0> | <1 0 1> | 294.9 |
YVO4 (mp-19133) | <1 0 0> | <0 0 1> | 179.0 |
YVO4 (mp-19133) | <1 1 0> | <1 0 0> | 130.4 |
TePb (mp-19717) | <1 1 0> | <1 1 0> | 180.6 |
TePb (mp-19717) | <1 1 1> | <0 0 1> | 220.3 |
Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 96.4 |
Te2Mo (mp-602) | <1 0 1> | <0 0 1> | 289.2 |
Ag (mp-124) | <1 0 0> | <0 0 1> | 289.2 |
Ag (mp-124) | <1 1 1> | <0 0 1> | 123.9 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 0 1> | 123.9 |
GaSe (mp-1943) | <0 0 1> | <0 0 1> | 165.2 |
GaSe (mp-1943) | <1 0 1> | <1 1 1> | 141.6 |
BN (mp-984) | <1 1 0> | <1 0 1> | 235.9 |
BN (mp-984) | <1 1 1> | <1 0 1> | 235.9 |
LiNbO3 (mp-3731) | <1 0 0> | <0 0 1> | 220.3 |
Bi2Se3 (mp-541837) | <0 0 1> | <0 0 1> | 179.0 |
MoS2 (mp-1434) | <0 0 1> | <0 0 1> | 165.2 |
MoS2 (mp-1434) | <1 0 0> | <1 1 0> | 135.5 |
MoS2 (mp-1434) | <1 0 1> | <1 0 1> | 206.4 |
Al (mp-134) | <1 0 0> | <1 0 0> | 78.2 |
Al (mp-134) | <1 1 0> | <1 0 0> | 156.4 |
Al (mp-134) | <1 1 1> | <0 0 1> | 261.6 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 96.4 |
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.
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) | 0.2642 | 0.028 | 4 |
CrFeCoNi (mp-1012640) | 0.2183 | 0.118 | 4 |
CrFeCoNi (mp-1096923) | 0.4105 | 0.193 | 4 |
Pr3I (mp-975592) | 0.0037 | 0.335 | 2 |
Li2Mg (mp-976885) | 0.0037 | 0.010 | 2 |
Pm3I (mp-976867) | 0.0047 | 0.351 | 2 |
Nd3I (mp-976581) | 0.0016 | 0.347 | 2 |
Li2Mg (mp-1094576) | 0.0034 | 0.013 | 2 |
Cu (mp-989782) | 0.0042 | 0.008 | 1 |
He (mp-23156) | 0.0066 | 0.002 | 1 |
Ni (mp-10257) | 0.0014 | 0.026 | 1 |
H2 (mp-23907) | 0.0065 | 0.000 | 1 |
Ba (mp-56) | 0.0025 | 0.016 | 1 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Ar |
Final Energy/Atom-0.0684 eV |
Corrected Energy-0.1368 eV
Uncorrected energy = -0.1368 eV
Corrected energy = -0.1368 eV
|
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)