Final Magnetic Moment0.004 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 / Atom-0.846 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. |
Density4.52 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
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/mcm [193] |
Hall-P 6c 2 |
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) | <1 0 1> | <0 0 1> | 220.2 |
AlN (mp-661) | <1 0 0> | <1 0 1> | 217.4 |
AlN (mp-661) | <1 1 0> | <1 0 1> | 217.4 |
GaAs (mp-2534) | <1 1 0> | <1 0 0> | 47.1 |
GaAs (mp-2534) | <1 1 1> | <0 0 1> | 55.0 |
BaF2 (mp-1029) | <1 0 0> | <1 1 1> | 196.9 |
KCl (mp-23193) | <1 1 1> | <0 0 1> | 220.2 |
DyScO3 (mp-31120) | <0 0 1> | <1 0 0> | 94.2 |
DyScO3 (mp-31120) | <0 1 0> | <0 0 1> | 220.2 |
DyScO3 (mp-31120) | <0 1 1> | <1 0 1> | 217.4 |
DyScO3 (mp-31120) | <1 0 0> | <1 0 0> | 47.1 |
DyScO3 (mp-31120) | <1 0 1> | <1 0 0> | 235.5 |
DyScO3 (mp-31120) | <1 1 0> | <1 0 0> | 188.4 |
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 165.1 |
ZnSe (mp-1190) | <1 1 0> | <1 0 0> | 47.1 |
ZnSe (mp-1190) | <1 1 1> | <0 0 1> | 55.0 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 165.1 |
KTaO3 (mp-3614) | <1 1 0> | <0 0 1> | 275.2 |
CdS (mp-672) | <1 0 0> | <1 1 1> | 295.3 |
CdS (mp-672) | <1 0 1> | <0 0 1> | 220.2 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 165.1 |
LiF (mp-1138) | <1 1 0> | <1 0 0> | 47.1 |
LiF (mp-1138) | <1 1 1> | <1 0 0> | 235.5 |
Te2W (mp-22693) | <0 0 1> | <1 0 1> | 289.8 |
TePb (mp-19717) | <1 1 1> | <0 0 1> | 220.2 |
LaAlO3 (mp-2920) | <0 0 1> | <0 0 1> | 220.2 |
AlN (mp-661) | <0 0 1> | <1 1 1> | 295.3 |
AlN (mp-661) | <1 1 1> | <1 0 1> | 144.9 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 165.1 |
Ag (mp-124) | <1 0 0> | <1 0 0> | 141.3 |
Ag (mp-124) | <1 1 0> | <1 1 0> | 244.8 |
Ag (mp-124) | <1 1 1> | <0 0 1> | 220.2 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 0 1> | 220.2 |
GaSe (mp-1943) | <0 0 1> | <0 0 1> | 165.1 |
GaN (mp-804) | <1 0 1> | <1 0 0> | 94.2 |
SiO2 (mp-6930) | <1 0 0> | <1 0 1> | 217.4 |
BN (mp-984) | <0 0 1> | <1 0 1> | 217.4 |
BN (mp-984) | <1 0 0> | <1 0 0> | 235.5 |
BN (mp-984) | <1 0 1> | <1 0 0> | 141.3 |
BN (mp-984) | <1 1 1> | <1 0 0> | 235.5 |
LiNbO3 (mp-3731) | <0 0 1> | <0 0 1> | 165.1 |
LiNbO3 (mp-3731) | <1 0 0> | <0 0 1> | 220.2 |
LiNbO3 (mp-3731) | <1 1 0> | <1 1 0> | 244.8 |
MoS2 (mp-1434) | <0 0 1> | <0 0 1> | 165.1 |
Al (mp-134) | <1 0 0> | <0 0 1> | 165.1 |
Al (mp-134) | <1 1 0> | <0 0 1> | 275.2 |
LiGaO2 (mp-5854) | <0 0 1> | <1 0 1> | 217.4 |
LiGaO2 (mp-5854) | <0 1 0> | <1 0 0> | 329.8 |
LiGaO2 (mp-5854) | <0 1 1> | <1 1 1> | 295.3 |
CdTe (mp-406) | <1 1 0> | <1 0 0> | 188.4 |
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 |
---|---|---|---|
Hf3Nb2Ga3 (mp-30644) | 0.5399 | 0.000 | 3 |
Ca5MnPb3 (mp-680842) | 0.6425 | 0.180 | 3 |
Zr5SiSb3 (mp-542816) | 0.7360 | 0.000 | 3 |
Zr3Ti2Ga3 (mp-30676) | 0.4767 | 0.000 | 3 |
Zr5GaSn3 (mp-31207) | 0.7376 | 0.000 | 3 |
Dy5Sn3 (mp-30623) | 0.0873 | 0.000 | 2 |
Y5Sn3 (mp-567412) | 0.0830 | 0.000 | 2 |
Dy5Pb3 (mp-569760) | 0.0946 | 0.000 | 2 |
Nd5Sn3 (mp-510503) | 0.0463 | 0.000 | 2 |
Sc5Si3 (mp-7822) | 0.0461 | 0.000 | 2 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Sc_sv Ge_d |
Final Energy/Atom-6.5349 eV |
Corrected Energy-104.5579 eV
Uncorrected energy = -104.5579 eV
Corrected energy = -104.5579 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)