Final Magnetic Moment1.396 μBCalculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit. |
Magnetic OrderingFiM |
Formation Energy / Atom-0.336 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. |
Density9.54 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 MauguinP6/mmm [191] |
Hall-P 6 2 |
Point Group6/mmm |
Crystal Systemhexagonal |
Topological ClassificationSM*
|
SubclassificationES†
|
Crossing TypeLine
|
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> | 182.6 |
AlN (mp-661) | <1 0 0> | <1 0 0> | 95.6 |
AlN (mp-661) | <1 1 0> | <1 0 0> | 325.1 |
AlN (mp-661) | <1 1 1> | <0 0 1> | 304.3 |
CeO2 (mp-20194) | <1 0 0> | <1 0 0> | 153.0 |
CeO2 (mp-20194) | <1 1 0> | <1 1 0> | 132.5 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 101.4 |
GaAs (mp-2534) | <1 1 0> | <1 1 0> | 99.4 |
GaAs (mp-2534) | <1 1 1> | <0 0 1> | 60.9 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 60.9 |
AlN (mp-661) | <1 0 1> | <1 0 1> | 139.4 |
CeO2 (mp-20194) | <1 1 1> | <1 1 0> | 265.0 |
BaF2 (mp-1029) | <1 1 0> | <1 0 0> | 267.7 |
BaF2 (mp-1029) | <1 0 0> | <1 0 1> | 278.8 |
BaF2 (mp-1029) | <1 1 1> | <0 0 1> | 263.7 |
GaN (mp-804) | <1 1 0> | <1 1 0> | 265.0 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 60.9 |
GaN (mp-804) | <1 0 0> | <1 0 0> | 95.6 |
GaN (mp-804) | <1 0 1> | <1 0 1> | 250.9 |
GaN (mp-804) | <1 1 1> | <1 0 0> | 210.4 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 263.7 |
SiO2 (mp-6930) | <1 0 0> | <1 0 0> | 306.0 |
SiO2 (mp-6930) | <1 1 0> | <1 0 0> | 248.6 |
SiO2 (mp-6930) | <1 1 1> | <1 1 1> | 271.9 |
KCl (mp-23193) | <1 0 0> | <1 0 1> | 278.8 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 0> | 95.6 |
KTaO3 (mp-3614) | <1 1 0> | <1 1 0> | 66.2 |
KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 81.1 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 60.9 |
CdS (mp-672) | <1 0 0> | <1 1 1> | 116.5 |
CdS (mp-672) | <1 1 1> | <1 0 0> | 210.4 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 101.4 |
LiF (mp-1138) | <1 1 1> | <0 0 1> | 263.7 |
DyScO3 (mp-31120) | <0 0 1> | <1 0 1> | 250.9 |
DyScO3 (mp-31120) | <0 1 0> | <1 1 0> | 132.5 |
DyScO3 (mp-31120) | <0 1 1> | <0 0 1> | 162.3 |
DyScO3 (mp-31120) | <1 0 0> | <1 1 0> | 132.5 |
DyScO3 (mp-31120) | <1 0 1> | <0 0 1> | 162.3 |
DyScO3 (mp-31120) | <1 1 0> | <1 0 0> | 191.2 |
DyScO3 (mp-31120) | <1 1 1> | <1 1 1> | 271.9 |
Te2W (mp-22693) | <0 0 1> | <1 0 0> | 133.9 |
Te2W (mp-22693) | <0 1 0> | <1 1 0> | 265.0 |
InAs (mp-20305) | <1 1 0> | <1 0 0> | 267.7 |
InAs (mp-20305) | <1 1 1> | <0 0 1> | 263.7 |
ZnSe (mp-1190) | <1 0 0> | <1 0 1> | 195.2 |
ZnSe (mp-1190) | <1 1 0> | <1 1 0> | 132.5 |
Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 142.0 |
Te2Mo (mp-602) | <1 1 0> | <1 0 0> | 95.6 |
Ag (mp-124) | <1 0 0> | <0 0 1> | 101.4 |
Ag (mp-124) | <1 1 0> | <1 1 0> | 99.4 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
233 | 106 | 85 | 0 | 0 | -3 |
106 | 233 | 85 | 0 | 0 | -3 |
85 | 85 | 298 | 0 | 0 | -2 |
0 | 0 | 0 | 68 | 0 | 0 |
0 | 0 | 0 | 0 | 68 | 0 |
-3 | -3 | -2 | 0 | 0 | 64 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
5.6 | -2.2 | -1 | 0 | 0 | 0.1 |
-2.2 | 5.6 | -1 | 0 | 0 | 0.1 |
-1 | -1 | 3.9 | 0 | 0 | 0 |
0 | 0 | 0 | 14.7 | 0 | 0 |
0 | 0 | 0 | 0 | 14.7 | 0 |
0.1 | 0.1 | 0 | 0 | 0 | 15.7 |
Shear Modulus GV73 GPa |
Bulk Modulus KV146 GPa |
Shear Modulus GR71 GPa |
Bulk Modulus KR145 GPa |
Shear Modulus GVRH72 GPa |
Bulk Modulus KVRH146 GPa |
Elastic Anisotropy0.15 |
Poisson's Ratio0.29 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
CeZn3Cu2 (mp-7247) | 0.0534 | 0.000 | 3 |
LaNi3Rh2 (mp-1018743) | 0.0713 | 0.065 | 3 |
HoCo3Cu2 (mp-1018723) | 0.0970 | 0.043 | 3 |
CeZn3Pd2 (mp-13118) | 0.0425 | 0.000 | 3 |
UGa3Pd2 (mp-20899) | 0.0812 | 0.041 | 3 |
NpNi5 (mp-1025137) | 0.0057 | 0.000 | 2 |
ThIr5 (mp-312) | 0.0077 | 0.000 | 2 |
LaPt5 (mp-1832) | 0.0094 | 0.000 | 2 |
SrAu5 (mp-1831) | 0.0013 | 0.000 | 2 |
SrPd5 (mp-1260) | 0.0061 | 0.000 | 2 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Er_3 Ni_pv |
Final Energy/Atom-5.9145 eV |
Corrected Energy-35.4871 eV
-35.4871 eV = -35.4871 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)