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-0.680 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. |
Density6.11 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 MauguinP63/mmc [194] |
Hall-P 6c 2c |
Point Group6/mmm |
Crystal Systemhexagonal |
sign indicates spin ↑ ↓
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) | <0 0 1> | <0 0 1> | 78.5 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 58.8 |
AlN (mp-661) | <1 0 0> | <1 1 0> | 249.2 |
AlN (mp-661) | <1 0 1> | <1 1 0> | 249.2 |
AlN (mp-661) | <1 1 0> | <1 0 0> | 335.8 |
CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 372.7 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 98.1 |
AlN (mp-661) | <1 1 1> | <1 0 0> | 335.8 |
GaAs (mp-2534) | <1 1 0> | <0 0 1> | 235.4 |
GaAs (mp-2534) | <1 1 1> | <0 0 1> | 58.8 |
GaN (mp-804) | <1 1 1> | <0 0 1> | 372.7 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 78.5 |
GaN (mp-804) | <1 0 0> | <1 1 1> | 85.4 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 255.0 |
SiO2 (mp-6930) | <1 0 0> | <1 0 0> | 335.8 |
SiO2 (mp-6930) | <1 0 1> | <1 0 0> | 143.9 |
DyScO3 (mp-31120) | <0 1 1> | <1 1 0> | 166.2 |
DyScO3 (mp-31120) | <1 1 0> | <1 0 1> | 310.9 |
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 98.1 |
ZnSe (mp-1190) | <1 1 0> | <0 0 1> | 235.4 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 98.1 |
KTaO3 (mp-3614) | <1 1 0> | <0 0 1> | 137.3 |
KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 255.0 |
InAs (mp-20305) | <1 1 1> | <0 0 1> | 255.0 |
ZnSe (mp-1190) | <1 1 1> | <0 0 1> | 58.8 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 58.8 |
CdS (mp-672) | <1 0 0> | <0 0 1> | 333.4 |
CdS (mp-672) | <1 0 1> | <0 0 1> | 235.4 |
LiF (mp-1138) | <1 1 0> | <0 0 1> | 98.1 |
CdS (mp-672) | <1 1 1> | <0 0 1> | 274.6 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 98.1 |
LiF (mp-1138) | <1 1 1> | <1 0 0> | 239.8 |
Te2W (mp-22693) | <0 0 1> | <0 0 1> | 333.4 |
YVO4 (mp-19133) | <1 1 0> | <1 0 0> | 191.9 |
YVO4 (mp-19133) | <1 0 0> | <0 0 1> | 176.5 |
YVO4 (mp-19133) | <1 0 1> | <1 0 1> | 207.3 |
TePb (mp-19717) | <1 1 0> | <1 0 0> | 191.9 |
Ag (mp-124) | <1 0 0> | <0 0 1> | 137.3 |
Ag (mp-124) | <1 1 0> | <0 0 1> | 98.1 |
Ag (mp-124) | <1 1 1> | <1 0 0> | 239.8 |
TePb (mp-19717) | <1 0 0> | <1 0 1> | 259.1 |
TePb (mp-19717) | <1 1 1> | <0 0 1> | 78.5 |
Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 78.5 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 0 1> | 235.4 |
GaSe (mp-1943) | <0 0 1> | <0 0 1> | 235.4 |
BN (mp-984) | <1 0 0> | <1 0 0> | 239.8 |
BN (mp-984) | <1 1 1> | <0 0 1> | 235.4 |
LiNbO3 (mp-3731) | <0 0 1> | <0 0 1> | 313.8 |
BN (mp-984) | <0 0 1> | <0 0 1> | 137.3 |
BN (mp-984) | <1 0 1> | <0 0 1> | 313.8 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
83 | 40 | 4 | 0 | 0 | 0 |
40 | 83 | 4 | 0 | 0 | 0 |
4 | 4 | 27 | 0 | 0 | 0 |
0 | 0 | 0 | 9 | 0 | 0 |
0 | 0 | 0 | 0 | 9 | 0 |
0 | 0 | 0 | 0 | 0 | 21 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
15.8 | -7.6 | -1.3 | 0 | 0 | 0 |
-7.6 | 15.8 | -1.3 | 0 | 0 | 0 |
-1.3 | -1.3 | 37.5 | 0 | 0 | 0 |
0 | 0 | 0 | 108.3 | 0 | 0 |
0 | 0 | 0 | 0 | 108.3 | 0 |
0 | 0 | 0 | 0 | 0 | 46.8 |
Shear Modulus GV18 GPa |
Bulk Modulus KV32 GPa |
Shear Modulus GR14 GPa |
Bulk Modulus KR20 GPa |
Shear Modulus GVRH16 GPa |
Bulk Modulus KVRH26 GPa |
Elastic Anisotropy2.05 |
Poisson's Ratio0.25 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
SrZnSi (mp-9556) | 0.0590 | 0.000 | 3 |
SrAsPt (mp-8456) | 0.0070 | 0.000 | 3 |
BaCuAs (mp-9898) | 0.0027 | 0.000 | 3 |
BaZnSn (mp-31148) | 0.0224 | 0.000 | 3 |
KHgSb (mp-10763) | 0.0472 | 0.000 | 3 |
NbB2 (mp-450) | 0.0484 | 0.000 | 2 |
TaB2 (mp-1108) | 0.0798 | 0.000 | 2 |
TiB2 (mp-1145) | 0.0119 | 0.000 | 2 |
CaSi2 (mp-12892) | 0.0797 | 0.082 | 2 |
EuSi2 (mp-19862) | 0.0858 | 0.065 | 2 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: K_sv Te Au |
Final Energy/Atom-3.1890 eV |
Corrected Energy-19.1340 eV
-19.1340 eV = -19.1340 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)