Final Magnetic Moment0.008 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-0.044 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. |
Density9.38 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/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%)
substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
LaAlO3 (mp-2920) | <0 0 1> | <0 0 1> | 102.9 |
LaAlO3 (mp-2920) | <1 0 0> | <1 1 0> | 144.2 |
LaAlO3 (mp-2920) | <1 0 1> | <0 0 1> | 240.1 |
LaAlO3 (mp-2920) | <1 1 0> | <1 0 0> | 249.7 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 34.3 |
AlN (mp-661) | <1 0 0> | <1 0 0> | 194.2 |
AlN (mp-661) | <1 0 1> | <1 0 1> | 220.6 |
AlN (mp-661) | <1 1 0> | <1 1 0> | 240.3 |
AlN (mp-661) | <1 1 1> | <1 0 1> | 220.6 |
CeO2 (mp-20194) | <1 0 0> | <1 1 1> | 59.0 |
CeO2 (mp-20194) | <1 1 0> | <1 0 0> | 83.2 |
GaAs (mp-2534) | <1 0 0> | <1 0 0> | 166.5 |
GaAs (mp-2534) | <1 1 1> | <0 0 1> | 240.1 |
BaF2 (mp-1029) | <1 0 0> | <1 1 0> | 192.2 |
BaF2 (mp-1029) | <1 1 0> | <1 0 0> | 55.5 |
GaN (mp-804) | <0 0 1> | <1 1 0> | 144.2 |
GaN (mp-804) | <1 0 0> | <1 0 1> | 132.4 |
GaN (mp-804) | <1 0 1> | <0 0 1> | 137.2 |
GaN (mp-804) | <1 1 0> | <0 0 1> | 171.5 |
GaN (mp-804) | <1 1 1> | <0 0 1> | 240.1 |
SiO2 (mp-6930) | <0 0 1> | <1 0 0> | 111.0 |
SiO2 (mp-6930) | <1 0 0> | <1 1 0> | 240.3 |
SiO2 (mp-6930) | <1 0 1> | <1 0 1> | 308.8 |
SiO2 (mp-6930) | <1 1 0> | <1 0 0> | 332.9 |
SiO2 (mp-6930) | <1 1 1> | <1 0 0> | 305.2 |
KCl (mp-23193) | <1 0 0> | <0 0 1> | 205.8 |
KCl (mp-23193) | <1 1 0> | <1 0 0> | 55.5 |
DyScO3 (mp-31120) | <0 0 1> | <1 0 0> | 249.7 |
DyScO3 (mp-31120) | <0 1 0> | <0 0 1> | 171.5 |
DyScO3 (mp-31120) | <1 0 1> | <1 1 0> | 336.4 |
InAs (mp-20305) | <1 0 0> | <1 1 0> | 192.2 |
InAs (mp-20305) | <1 1 0> | <1 0 0> | 55.5 |
InAs (mp-20305) | <1 1 1> | <1 0 0> | 332.9 |
ZnSe (mp-1190) | <1 0 0> | <1 0 0> | 166.5 |
ZnSe (mp-1190) | <1 1 1> | <0 0 1> | 240.1 |
KTaO3 (mp-3614) | <1 0 0> | <1 1 1> | 295.2 |
KTaO3 (mp-3614) | <1 1 0> | <1 0 0> | 249.7 |
KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 240.1 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 137.2 |
CdS (mp-672) | <1 0 0> | <1 1 0> | 192.2 |
CdS (mp-672) | <1 0 1> | <1 1 1> | 295.2 |
CdS (mp-672) | <1 1 0> | <1 0 0> | 305.2 |
LiF (mp-1138) | <1 0 0> | <1 1 1> | 295.2 |
LiF (mp-1138) | <1 1 0> | <1 0 0> | 222.0 |
Te2W (mp-22693) | <0 0 1> | <1 0 0> | 111.0 |
Te2W (mp-22693) | <0 1 0> | <1 0 1> | 220.6 |
Te2W (mp-22693) | <0 1 1> | <1 1 0> | 240.3 |
Te2W (mp-22693) | <1 0 0> | <1 0 0> | 194.2 |
Te2W (mp-22693) | <1 0 1> | <1 0 0> | 194.2 |
YVO4 (mp-19133) | <1 0 0> | <0 0 1> | 137.2 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
91 | 98 | 50 | 0 | 0 | 0 |
98 | 91 | 50 | 0 | 0 | 0 |
50 | 50 | 127 | 0 | 0 | 0 |
0 | 0 | 0 | 37 | 0 | 0 |
0 | 0 | 0 | 0 | 37 | 0 |
0 | 0 | 0 | 0 | 0 | -4 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
-64.9 | 71.6 | -2.6 | 0 | 0 | 0 |
71.6 | -64.9 | -2.6 | 0 | 0 | 0 |
-2.6 | -2.6 | 9.9 | 0 | 0 | 0 |
0 | 0 | 0 | 27.2 | 0 | 0 |
0 | 0 | 0 | 0 | 27.2 | 0 |
0 | 0 | 0 | 0 | 0 | -272.8 |
Shear Modulus GV21 GPa |
Bulk Modulus KV79 GPa |
Shear Modulus GR-11 GPa |
Bulk Modulus KR78 GPa |
Shear Modulus GVRH5 GPa |
Bulk Modulus KVRH78 GPa |
Elastic Anisotropy-14.95 |
Poisson's Ratio0.47 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
SrMg6Si (mp-1099336) | 0.4234 | 0.228 | 3 |
UZn3 (mp-972147) | 0.0589 | 0.271 | 2 |
PmZn3 (mp-862732) | 0.1892 | 0.000 | 2 |
BaHg3 (mp-867770) | 0.2154 | 0.000 | 2 |
AcAu3 (mp-867838) | 0.1725 | 0.000 | 2 |
AcCd3 (mp-867890) | 0.0931 | 0.000 | 2 |
Mn (mp-542909) | 0.6523 | 0.055 | 1 |
W (mp-1065340) | 0.6230 | 0.491 | 1 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Pa Zn |
Final Energy/Atom-3.3673 eV |
Corrected Energy-26.9382 eV
-26.9382 eV = -26.9382 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)