Final Magnetic Moment0.001 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 / Atom0.033 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.033 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. |
Density5.33 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToTi + Zr |
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 |
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] |
---|---|---|---|
C (mp-48) | <0 0 1> | <1 0 1> | 120.4 |
C (mp-48) | <1 0 0> | <1 0 0> | 128.2 |
C (mp-48) | <1 0 1> | <1 1 0> | 123.3 |
C (mp-48) | <1 1 0> | <1 0 0> | 227.9 |
C (mp-48) | <1 1 1> | <0 0 1> | 233.0 |
LaAlO3 (mp-2920) | <0 0 1> | <0 0 1> | 77.7 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 58.2 |
AlN (mp-661) | <1 0 0> | <1 0 0> | 113.9 |
AlN (mp-661) | <1 0 1> | <1 1 0> | 197.3 |
AlN (mp-661) | <1 1 0> | <1 0 1> | 168.6 |
AlN (mp-661) | <1 1 1> | <1 1 0> | 197.3 |
CeO2 (mp-20194) | <1 0 0> | <1 0 0> | 242.1 |
CeO2 (mp-20194) | <1 1 0> | <1 1 1> | 125.6 |
CeO2 (mp-20194) | <1 1 1> | <1 1 1> | 157.0 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 97.1 |
GaAs (mp-2534) | <1 1 0> | <0 0 1> | 233.0 |
GaAs (mp-2534) | <1 1 1> | <0 0 1> | 58.2 |
BaF2 (mp-1029) | <1 0 0> | <1 0 1> | 192.6 |
BaF2 (mp-1029) | <1 1 0> | <1 0 1> | 216.7 |
SiO2 (mp-6930) | <0 0 1> | <1 0 1> | 192.6 |
SiO2 (mp-6930) | <1 0 0> | <1 0 1> | 168.6 |
SiO2 (mp-6930) | <1 0 1> | <1 1 0> | 172.7 |
SiO2 (mp-6930) | <1 1 0> | <1 0 0> | 99.7 |
SiO2 (mp-6930) | <1 1 1> | <1 0 1> | 216.7 |
KCl (mp-23193) | <1 0 0> | <1 0 0> | 327.6 |
KCl (mp-23193) | <1 1 0> | <1 1 0> | 296.0 |
DyScO3 (mp-31120) | <0 0 1> | <1 0 0> | 99.7 |
DyScO3 (mp-31120) | <0 1 0> | <1 1 0> | 222.0 |
DyScO3 (mp-31120) | <1 0 0> | <1 0 0> | 227.9 |
DyScO3 (mp-31120) | <1 0 1> | <1 0 1> | 264.9 |
DyScO3 (mp-31120) | <1 1 0> | <0 0 1> | 194.2 |
InAs (mp-20305) | <1 0 0> | <1 0 0> | 113.9 |
InAs (mp-20305) | <1 1 0> | <1 0 1> | 216.7 |
InAs (mp-20305) | <1 1 1> | <0 0 1> | 252.4 |
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 97.1 |
ZnSe (mp-1190) | <1 1 0> | <0 0 1> | 233.0 |
ZnSe (mp-1190) | <1 1 1> | <0 0 1> | 58.2 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 97.1 |
KTaO3 (mp-3614) | <1 1 0> | <1 1 1> | 94.2 |
KTaO3 (mp-3614) | <1 1 1> | <1 1 0> | 246.7 |
InP (mp-20351) | <1 0 0> | <0 0 1> | 174.7 |
InP (mp-20351) | <1 1 0> | <1 1 0> | 49.3 |
InP (mp-20351) | <1 1 1> | <0 0 1> | 58.2 |
Te2W (mp-22693) | <0 0 1> | <1 0 0> | 199.4 |
Te2W (mp-22693) | <0 1 0> | <1 0 0> | 213.6 |
Te2W (mp-22693) | <0 1 1> | <1 0 0> | 299.1 |
Te2W (mp-22693) | <1 0 0> | <1 0 0> | 284.8 |
Te2W (mp-22693) | <1 1 0> | <1 0 0> | 213.6 |
CdWO4 (mp-19387) | <0 0 1> | <1 0 1> | 120.4 |
CdWO4 (mp-19387) | <0 1 0> | <1 0 0> | 213.6 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
168 | 84 | 61 | 0 | 0 | 0 |
84 | 168 | 61 | 0 | 0 | 0 |
61 | 61 | 202 | 0 | 0 | 0 |
0 | 0 | 0 | 47 | 0 | 0 |
0 | 0 | 0 | 0 | 47 | 0 |
0 | 0 | 0 | 0 | 0 | 42 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
8.3 | -3.7 | -1.4 | 0 | 0 | 0 |
-3.7 | 8.3 | -1.4 | 0 | 0 | 0 |
-1.4 | -1.4 | 5.8 | 0 | 0 | 0 |
0 | 0 | 0 | 21.5 | 0 | 0 |
0 | 0 | 0 | 0 | 21.5 | 0 |
0 | 0 | 0 | 0 | 0 | 23.9 |
Shear Modulus GV49 GPa |
Bulk Modulus KV105 GPa |
Shear Modulus GR47 GPa |
Bulk Modulus KR105 GPa |
Shear Modulus GVRH48 GPa |
Bulk Modulus KVRH105 GPa |
Elastic Anisotropy0.17 |
Poisson's Ratio0.30 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
MnGaPt (mp-569151) | 0.0332 | 0.000 | 3 |
CoNiSb (mp-1025009) | 0.0121 | 0.214 | 3 |
MnAlPt (mp-10892) | 0.0918 | 0.058 | 3 |
MnCoSi (mp-10365) | 0.0259 | 0.407 | 3 |
MnCoGe (mp-20565) | 0.0754 | 0.013 | 3 |
La2In (mp-20760) | 0.0479 | 0.010 | 2 |
Ni2Ge (mp-1594) | 0.0054 | 0.029 | 2 |
SiNi2 (mp-507) | 0.0315 | 0.047 | 2 |
Fe2Ge (mp-568258) | 0.0489 | 0.327 | 2 |
Sc2Al (mp-1077771) | 0.0609 | 0.000 | 2 |
Ti (mp-72) | 0.2024 | 0.000 | 1 |
Li (mp-1063005) | 0.5104 | 0.019 | 1 |
Hf (mp-1009460) | 0.2131 | 0.045 | 1 |
Hg (mp-10861) | 0.4849 | 0.003 | 1 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Zr_sv Ti_pv |
Final Energy/Atom-8.0803 eV |
Corrected Energy-24.2409 eV
-24.2409 eV = -24.2409 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)