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 / Atom0.086 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.086 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. |
Density9.69 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToAg + Cu |
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%)
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 0> | <1 0 0> | 293.3 |
LaAlO3 (mp-2920) | <0 0 1> | <1 1 0> | 277.1 |
AlN (mp-661) | <0 0 1> | <1 0 1> | 117.3 |
AlN (mp-661) | <1 0 0> | <1 0 0> | 106.6 |
AlN (mp-661) | <1 0 1> | <1 0 1> | 195.5 |
AlN (mp-661) | <1 1 0> | <0 0 1> | 314.5 |
AlN (mp-661) | <1 1 1> | <1 0 1> | 312.8 |
CeO2 (mp-20194) | <1 0 0> | <1 0 0> | 293.3 |
GaAs (mp-2534) | <1 0 0> | <1 0 0> | 133.3 |
GaAs (mp-2534) | <1 1 0> | <1 0 0> | 186.6 |
CeO2 (mp-20194) | <1 1 1> | <0 0 1> | 200.2 |
BaF2 (mp-1029) | <1 1 1> | <0 0 1> | 200.2 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 114.4 |
GaN (mp-804) | <1 1 0> | <1 0 0> | 266.6 |
GaN (mp-804) | <1 0 0> | <1 0 0> | 239.9 |
GaN (mp-804) | <1 0 1> | <1 0 0> | 346.6 |
GaN (mp-804) | <1 1 1> | <1 1 1> | 271.6 |
SiO2 (mp-6930) | <1 0 0> | <1 1 1> | 54.3 |
SiO2 (mp-6930) | <1 0 1> | <1 1 0> | 138.5 |
SiO2 (mp-6930) | <1 1 0> | <1 0 0> | 293.3 |
KCl (mp-23193) | <1 0 0> | <1 0 0> | 213.3 |
KCl (mp-23193) | <1 1 1> | <1 0 0> | 213.3 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 85.8 |
DyScO3 (mp-31120) | <0 0 1> | <1 0 1> | 156.4 |
DyScO3 (mp-31120) | <0 1 1> | <1 1 0> | 277.1 |
DyScO3 (mp-31120) | <1 0 0> | <1 0 0> | 186.6 |
DyScO3 (mp-31120) | <1 0 1> | <0 0 1> | 57.2 |
DyScO3 (mp-31120) | <1 1 1> | <1 0 0> | 213.3 |
ZnSe (mp-1190) | <1 1 0> | <1 0 0> | 186.6 |
InAs (mp-20305) | <1 1 1> | <0 0 1> | 200.2 |
ZnSe (mp-1190) | <1 0 0> | <1 0 0> | 133.3 |
KTaO3 (mp-3614) | <1 1 0> | <0 0 1> | 114.4 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 1> | 117.3 |
KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 28.6 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 200.2 |
CdS (mp-672) | <1 0 0> | <1 0 0> | 239.9 |
CdS (mp-672) | <1 0 1> | <1 0 0> | 186.6 |
CdS (mp-672) | <1 1 0> | <1 0 1> | 195.5 |
LiF (mp-1138) | <1 0 0> | <1 0 1> | 117.3 |
LiF (mp-1138) | <1 1 0> | <0 0 1> | 114.4 |
LiF (mp-1138) | <1 1 1> | <0 0 1> | 28.6 |
YVO4 (mp-19133) | <1 0 0> | <1 1 1> | 325.9 |
Te2W (mp-22693) | <0 0 1> | <1 0 0> | 160.0 |
Te2W (mp-22693) | <1 0 0> | <1 0 0> | 186.6 |
YVO4 (mp-19133) | <0 0 1> | <0 0 1> | 257.3 |
YVO4 (mp-19133) | <1 1 0> | <1 1 0> | 184.7 |
Te2Mo (mp-602) | <0 0 1> | <1 0 0> | 293.3 |
Te2Mo (mp-602) | <1 0 1> | <1 0 0> | 346.6 |
TePb (mp-19717) | <1 0 0> | <1 0 0> | 213.3 |
TePb (mp-19717) | <1 1 0> | <1 1 0> | 184.7 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
118 | 92 | 63 | 0 | 0 | 0 |
92 | 118 | 63 | 0 | 0 | 0 |
63 | 63 | 148 | 0 | 0 | 0 |
0 | 0 | 0 | 9 | 0 | 0 |
0 | 0 | 0 | 0 | 9 | 0 |
0 | 0 | 0 | 0 | 0 | 13 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
23 | -16.6 | -2.7 | 0 | 0 | 0 |
-16.6 | 23 | -2.7 | 0 | 0 | 0 |
-2.7 | -2.7 | 9.1 | 0 | 0 | 0 |
0 | 0 | 0 | 113.6 | 0 | 0 |
0 | 0 | 0 | 0 | 113.6 | 0 |
0 | 0 | 0 | 0 | 0 | 79.1 |
Shear Modulus GV17 GPa |
Bulk Modulus KV91 GPa |
Shear Modulus GR12 GPa |
Bulk Modulus KR91 GPa |
Shear Modulus GVRH15 GPa |
Bulk Modulus KVRH91 GPa |
Elastic Anisotropy1.98 |
Poisson's Ratio0.42 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Cr8Ni50Mo15W2 (mp-767372) | 0.2413 | 0.028 | 4 |
CrFeCoNi (mp-1012640) | 0.1324 | 0.065 | 4 |
CrFeCoNi (mp-1096923) | 0.3605 | 0.193 | 4 |
VPd3 (mp-979980) | 0.0174 | 0.000 | 2 |
Sm3Gd (mp-1005895) | 0.0101 | 0.022 | 2 |
SiAu3 (mp-972868) | 0.0184 | 0.166 | 2 |
RuAu3 (mp-974365) | 0.0155 | 0.390 | 2 |
Ti3Al (mp-1823) | 0.0168 | 0.000 | 2 |
Xe (mp-570510) | 0.0714 | 0.000 | 1 |
Gd (mp-155) | 0.0717 | 0.000 | 1 |
Gd (mp-910209) | 0.0715 | 0.000 | 1 |
Er (mp-1057464) | 0.0717 | 0.007 | 1 |
Zr (mp-131) | 0.0717 | 0.000 | 1 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Cu_pv Ag |
Final Energy/Atom-3.0635 eV |
Corrected Energy-24.5081 eV
-24.5081 eV = -24.5081 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)