Final Magnetic Moment5.541 μBCalculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit. |
Magnetic OrderingFM |
Formation Energy / Atom-0.474 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. |
Density9.03 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 ClassificationTI*
|
SubclassificationSEBR†
|
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.
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Download spectra for every symmetrically equivalent absorption site in the structure.
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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
LaAlO3 (mp-2920) | <1 0 1> | <0 0 1> | 230.4 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 57.6 |
AlN (mp-661) | <1 0 0> | <0 0 1> | 144.0 |
AlN (mp-661) | <1 0 1> | <1 0 0> | 142.0 |
AlN (mp-661) | <1 1 0> | <1 0 0> | 252.4 |
AlN (mp-661) | <1 1 1> | <0 0 1> | 216.0 |
CeO2 (mp-20194) | <1 0 0> | <1 1 0> | 273.3 |
CeO2 (mp-20194) | <1 1 0> | <1 0 0> | 126.2 |
CeO2 (mp-20194) | <1 1 1> | <1 0 0> | 157.8 |
GaAs (mp-2534) | <1 0 0> | <1 0 1> | 170.9 |
GaAs (mp-2534) | <1 1 0> | <0 0 1> | 230.4 |
GaAs (mp-2534) | <1 1 1> | <0 0 1> | 57.6 |
LaAlO3 (mp-2920) | <0 0 1> | <0 0 1> | 100.8 |
BaF2 (mp-1029) | <1 0 0> | <1 1 1> | 278.0 |
BaF2 (mp-1029) | <1 1 0> | <0 0 1> | 216.0 |
BaF2 (mp-1029) | <1 1 1> | <0 0 1> | 273.6 |
GaN (mp-804) | <0 0 1> | <1 0 0> | 110.4 |
GaN (mp-804) | <1 0 0> | <1 1 1> | 123.6 |
GaN (mp-804) | <1 0 1> | <1 0 1> | 192.2 |
GaN (mp-804) | <1 1 0> | <1 0 0> | 205.1 |
GaN (mp-804) | <1 1 1> | <1 0 0> | 236.7 |
SiO2 (mp-6930) | <0 0 1> | <1 1 1> | 154.4 |
SiO2 (mp-6930) | <1 0 0> | <1 1 1> | 185.3 |
SiO2 (mp-6930) | <1 0 1> | <1 1 0> | 245.9 |
SiO2 (mp-6930) | <1 1 0> | <1 1 0> | 245.9 |
SiO2 (mp-6930) | <1 1 1> | <1 1 1> | 154.4 |
KCl (mp-23193) | <1 0 0> | <0 0 1> | 331.2 |
KCl (mp-23193) | <1 1 1> | <0 0 1> | 273.6 |
DyScO3 (mp-31120) | <0 0 1> | <1 1 0> | 164.0 |
DyScO3 (mp-31120) | <0 1 0> | <1 1 1> | 216.2 |
DyScO3 (mp-31120) | <0 1 1> | <1 1 1> | 278.0 |
DyScO3 (mp-31120) | <1 0 0> | <0 0 1> | 230.4 |
DyScO3 (mp-31120) | <1 0 1> | <1 1 1> | 216.2 |
DyScO3 (mp-31120) | <1 1 0> | <1 0 0> | 63.1 |
DyScO3 (mp-31120) | <1 1 1> | <1 0 1> | 277.7 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 302.4 |
InAs (mp-20305) | <1 1 0> | <0 0 1> | 216.0 |
InAs (mp-20305) | <1 1 1> | <0 0 1> | 187.2 |
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 230.4 |
ZnSe (mp-1190) | <1 1 0> | <0 0 1> | 230.4 |
ZnSe (mp-1190) | <1 1 1> | <0 0 1> | 57.6 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 115.2 |
KTaO3 (mp-3614) | <1 1 0> | <1 0 0> | 47.3 |
KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 187.2 |
Te2W (mp-22693) | <0 0 1> | <1 1 0> | 136.6 |
Te2W (mp-22693) | <0 1 0> | <0 0 1> | 216.0 |
Te2W (mp-22693) | <0 1 1> | <1 0 1> | 170.9 |
Te2W (mp-22693) | <1 1 0> | <1 1 0> | 109.3 |
Te2W (mp-22693) | <1 1 1> | <0 0 1> | 216.0 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 187.2 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
167 | 99 | 59 | 0 | 0 | 0 |
99 | 167 | 59 | 0 | 0 | 0 |
59 | 59 | 110 | 0 | 0 | 0 |
0 | 0 | 0 | 74 | 0 | 0 |
0 | 0 | 0 | 0 | 74 | 0 |
0 | 0 | 0 | 0 | 0 | 34 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
9.8 | -4.9 | -2.6 | 0 | 0 | 0 |
-4.9 | 9.8 | -2.6 | 0 | 0 | 0 |
-2.6 | -2.6 | 11.9 | 0 | 0 | 0 |
0 | 0 | 0 | 13.5 | 0 | 0 |
0 | 0 | 0 | 0 | 13.5 | 0 |
0 | 0 | 0 | 0 | 0 | 29.4 |
Shear Modulus GV52 GPa |
Bulk Modulus KV97 GPa |
Shear Modulus GR45 GPa |
Bulk Modulus KR89 GPa |
Shear Modulus GVRH48 GPa |
Bulk Modulus KVRH93 GPa |
Elastic Anisotropy0.88 |
Poisson's Ratio0.28 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
PrCuSi (mp-8119) | 0.0050 | 0.000 | 3 |
CaCuAs (mp-4120) | 0.0025 | 0.000 | 3 |
YPPt (mp-16304) | 0.0080 | 0.000 | 3 |
GdPPt (mp-16340) | 0.0028 | 0.000 | 3 |
SrAgP (mp-10667) | 0.0115 | 0.000 | 3 |
ThAl2 (mp-669) | 0.0195 | 0.000 | 2 |
TmSi2 (mp-772) | 0.0195 | 0.074 | 2 |
DySi2 (mp-993) | 0.0175 | 0.080 | 2 |
UGa2 (mp-20632) | 0.0147 | 0.246 | 2 |
ErSi2 (mp-2145) | 0.0028 | 0.058 | 2 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Pu Si |
Final Energy/Atom-8.8459 eV |
Corrected Energy-26.5378 eV
-26.5378 eV = -26.5378 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)