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-0.560 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.021 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. |
Density8.44 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToErZnGa |
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> | 67.3 |
C (mp-48) | <1 0 1> | <1 0 1> | 177.2 |
C (mp-48) | <1 1 1> | <1 1 1> | 282.9 |
C (mp-48) | <1 0 0> | <0 0 1> | 134.6 |
C (mp-48) | <1 1 0> | <1 1 0> | 162.1 |
LaAlO3 (mp-2920) | <0 0 1> | <0 0 1> | 218.7 |
LaAlO3 (mp-2920) | <1 0 1> | <0 0 1> | 218.7 |
LaAlO3 (mp-2920) | <1 0 0> | <1 0 0> | 280.7 |
CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 151.4 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 218.7 |
AlN (mp-661) | <1 0 0> | <1 0 1> | 106.3 |
AlN (mp-661) | <1 0 1> | <1 0 0> | 156.0 |
AlN (mp-661) | <1 1 0> | <1 0 0> | 280.7 |
AlN (mp-661) | <1 1 1> | <0 0 1> | 218.7 |
GaAs (mp-2534) | <1 0 0> | <1 0 0> | 343.1 |
CeO2 (mp-20194) | <1 1 0> | <1 1 0> | 162.1 |
CeO2 (mp-20194) | <1 1 1> | <0 0 1> | 50.5 |
GaAs (mp-2534) | <1 1 0> | <0 0 1> | 336.4 |
GaAs (mp-2534) | <1 1 1> | <0 0 1> | 218.7 |
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 201.8 |
SiO2 (mp-6930) | <1 0 1> | <1 1 0> | 108.1 |
SiO2 (mp-6930) | <1 1 0> | <1 0 1> | 141.8 |
SiO2 (mp-6930) | <1 1 1> | <0 0 1> | 269.1 |
BaF2 (mp-1029) | <1 1 0> | <0 0 1> | 269.1 |
BaF2 (mp-1029) | <1 1 1> | <0 0 1> | 67.3 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 67.3 |
SiO2 (mp-6930) | <1 0 0> | <1 0 0> | 249.5 |
KCl (mp-23193) | <1 1 0> | <1 0 1> | 283.5 |
KCl (mp-23193) | <1 0 0> | <0 0 1> | 201.8 |
KCl (mp-23193) | <1 1 1> | <0 0 1> | 67.3 |
DyScO3 (mp-31120) | <0 0 1> | <0 0 1> | 252.3 |
DyScO3 (mp-31120) | <0 1 0> | <1 0 1> | 177.2 |
DyScO3 (mp-31120) | <1 1 0> | <1 0 1> | 319.0 |
InAs (mp-20305) | <1 1 0> | <0 0 1> | 269.1 |
InAs (mp-20305) | <1 1 1> | <0 0 1> | 67.3 |
InAs (mp-20305) | <1 0 0> | <1 0 0> | 187.2 |
ZnSe (mp-1190) | <1 1 0> | <0 0 1> | 336.4 |
ZnSe (mp-1190) | <1 1 1> | <0 0 1> | 218.7 |
ZnSe (mp-1190) | <1 0 0> | <1 0 0> | 343.1 |
KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 117.7 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 1> | 212.6 |
KTaO3 (mp-3614) | <1 1 0> | <1 0 1> | 319.0 |
InP (mp-20351) | <1 0 0> | <1 0 0> | 343.1 |
InP (mp-20351) | <1 1 0> | <1 0 1> | 248.1 |
Te2W (mp-22693) | <0 1 0> | <1 0 0> | 218.4 |
Te2W (mp-22693) | <1 1 0> | <1 1 0> | 108.1 |
CdWO4 (mp-19387) | <0 0 1> | <0 0 1> | 269.1 |
CdWO4 (mp-19387) | <0 1 0> | <0 0 1> | 319.6 |
CdWO4 (mp-19387) | <1 1 0> | <1 0 1> | 319.0 |
TePb (mp-19717) | <1 0 0> | <0 0 1> | 353.2 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
171 | 39 | 41 | 0 | 0 | 0 |
39 | 171 | 41 | 0 | 0 | 0 |
41 | 41 | 96 | 0 | 0 | 0 |
0 | 0 | 0 | 66 | 0 | 0 |
0 | 0 | 0 | 0 | 66 | 0 |
0 | 0 | 0 | 0 | 0 | 66 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
6.7 | -1 | -2.4 | 0 | 0 | 0 |
-1 | 6.7 | -2.4 | 0 | 0 | 0 |
-2.4 | -2.4 | 12.5 | 0 | 0 | 0 |
0 | 0 | 0 | 15.3 | 0 | 0 |
0 | 0 | 0 | 0 | 15.3 | 0 |
0 | 0 | 0 | 0 | 0 | 15.2 |
Shear Modulus GV60 GPa |
Bulk Modulus KV75 GPa |
Shear Modulus GR57 GPa |
Bulk Modulus KR70 GPa |
Shear Modulus GVRH59 GPa |
Bulk Modulus KVRH73 GPa |
Elastic Anisotropy0.38 |
Poisson's Ratio0.18 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
NbFeB (mp-7705) | 0.0131 | 0.416 | 3 |
CaSnHg (mp-1019087) | 0.0170 | 0.069 | 3 |
ErCuSn (mp-1018685) | 0.0003 | 0.051 | 3 |
DyCuPb (mp-1077175) | 0.0178 | 0.055 | 3 |
TmCuSn (mp-1077167) | 0.0074 | 0.000 | 3 |
ThZn2 (mp-7496) | 0.1429 | 0.000 | 2 |
BaHg2 (mp-11267) | 0.1051 | 0.000 | 2 |
CeO2 (mp-1018659) | 0.1696 | 0.429 | 2 |
ThCu2 (mp-1377) | 0.1482 | 0.000 | 2 |
SrHg2 (mp-11472) | 0.0768 | 0.000 | 2 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Er_3 Zn Ga_d |
Final Energy/Atom-3.5117 eV |
Corrected Energy-21.0704 eV
Uncorrected energy = -21.0704 eV
Corrected energy = -21.0704 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)