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 / Atom-0.203 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.062 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. |
Density4.82 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToCaZn5 + CaZn2 |
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] |
---|---|---|---|
C (mp-48) | <0 0 1> | <0 0 1> | 143.1 |
C (mp-48) | <1 0 0> | <1 0 1> | 138.7 |
C (mp-48) | <1 0 1> | <1 0 1> | 231.1 |
C (mp-48) | <1 1 0> | <1 0 1> | 138.7 |
LaAlO3 (mp-2920) | <0 0 1> | <0 0 1> | 107.3 |
LaAlO3 (mp-2920) | <1 0 1> | <1 1 1> | 310.2 |
LaAlO3 (mp-2920) | <1 1 0> | <1 0 0> | 117.1 |
AlN (mp-661) | <0 0 1> | <1 0 0> | 204.9 |
AlN (mp-661) | <1 0 0> | <0 0 1> | 250.4 |
AlN (mp-661) | <1 0 1> | <1 0 0> | 146.3 |
AlN (mp-661) | <1 1 0> | <1 1 0> | 253.4 |
AlN (mp-661) | <1 1 1> | <1 0 1> | 231.1 |
CeO2 (mp-20194) | <1 0 0> | <1 1 1> | 62.0 |
CeO2 (mp-20194) | <1 1 0> | <1 0 0> | 87.8 |
CeO2 (mp-20194) | <1 1 1> | <1 1 1> | 310.2 |
GaAs (mp-2534) | <1 0 0> | <1 1 1> | 310.2 |
BaF2 (mp-1029) | <1 0 0> | <1 1 0> | 202.8 |
BaF2 (mp-1029) | <1 1 0> | <1 0 0> | 58.5 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 250.4 |
SiO2 (mp-6930) | <1 0 0> | <1 1 0> | 253.4 |
SiO2 (mp-6930) | <1 0 1> | <1 0 1> | 323.5 |
SiO2 (mp-6930) | <1 1 1> | <1 0 0> | 321.9 |
KCl (mp-23193) | <1 0 0> | <1 1 0> | 202.8 |
KCl (mp-23193) | <1 1 0> | <1 0 0> | 58.5 |
DyScO3 (mp-31120) | <0 0 1> | <0 0 1> | 250.4 |
DyScO3 (mp-31120) | <0 1 0> | <1 0 0> | 87.8 |
DyScO3 (mp-31120) | <1 0 0> | <1 1 1> | 186.1 |
DyScO3 (mp-31120) | <1 1 0> | <1 1 1> | 62.0 |
InAs (mp-20305) | <1 0 0> | <1 1 1> | 310.2 |
InAs (mp-20305) | <1 1 0> | <1 0 0> | 321.9 |
InAs (mp-20305) | <1 1 1> | <0 0 1> | 250.4 |
ZnSe (mp-1190) | <1 0 0> | <1 1 1> | 310.2 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 250.4 |
KTaO3 (mp-3614) | <1 1 0> | <1 0 0> | 87.8 |
KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 107.3 |
InP (mp-20351) | <1 0 0> | <1 1 1> | 310.2 |
InP (mp-20351) | <1 1 1> | <0 0 1> | 250.4 |
Te2W (mp-22693) | <0 0 1> | <1 0 0> | 87.8 |
Te2W (mp-22693) | <0 1 0> | <1 0 1> | 277.3 |
Te2W (mp-22693) | <1 0 0> | <1 0 0> | 292.7 |
Te2W (mp-22693) | <1 0 1> | <1 0 0> | 204.9 |
CdWO4 (mp-19387) | <0 1 0> | <1 0 0> | 234.1 |
CdWO4 (mp-19387) | <0 1 1> | <0 0 1> | 286.2 |
CdWO4 (mp-19387) | <1 0 0> | <1 0 0> | 292.7 |
CdWO4 (mp-19387) | <1 0 1> | <1 1 0> | 253.4 |
CdWO4 (mp-19387) | <1 1 0> | <1 1 0> | 202.8 |
TePb (mp-19717) | <1 0 0> | <0 0 1> | 214.6 |
TePb (mp-19717) | <1 1 0> | <1 0 0> | 58.5 |
Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 143.1 |
Te2Mo (mp-602) | <1 0 0> | <1 0 1> | 277.3 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
39 | 30 | 31 | 0 | 0 | 0 |
30 | 39 | 31 | 0 | 0 | 0 |
31 | 31 | 107 | 0 | 0 | 0 |
0 | 0 | 0 | 28 | 0 | 0 |
0 | 0 | 0 | 0 | 28 | 0 |
0 | 0 | 0 | 0 | 0 | 4 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
68.6 | -49.3 | -5.5 | 0 | 0 | 0 |
-49.3 | 68.6 | -5.5 | 0 | 0 | 0 |
-5.5 | -5.5 | 12.5 | 0 | 0 | 0 |
0 | 0 | 0 | 35.8 | 0 | 0 |
0 | 0 | 0 | 0 | 35.8 | 0 |
0 | 0 | 0 | 0 | 0 | 235.8 |
Shear Modulus GV18 GPa |
Bulk Modulus KV41 GPa |
Shear Modulus GR9 GPa |
Bulk Modulus KR34 GPa |
Shear Modulus GVRH13 GPa |
Bulk Modulus KVRH38 GPa |
Elastic Anisotropy5.89 |
Poisson's Ratio0.34 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
SrMg6Si (mp-1099336) | 0.4848 | 0.228 | 3 |
PrGa3 (mp-862756) | 0.0406 | 0.000 | 2 |
PmAl3 (mp-862980) | 0.0668 | 0.000 | 2 |
NdGa3 (mp-864621) | 0.0454 | 0.000 | 2 |
ThGa3 (mp-865450) | 0.0463 | 0.000 | 2 |
SmAl3 (mp-867870) | 0.0861 | 0.000 | 2 |
Mn (mp-542909) | 0.7348 | 0.055 | 1 |
W (mp-1065340) | 0.7474 | 0.491 | 1 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Ca_sv Zn |
Final Energy/Atom-1.6475 eV |
Corrected Energy-13.1800 eV
Uncorrected energy = -13.1800 eV
Corrected energy = -13.1800 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)