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 / Atom0.003 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.003 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. |
Density11.34 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToHg |
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%)
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.
Download FEFF Input parameters.
substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
LaAlO3 (mp-2920) | <1 1 0> | <1 1 0> | 126.8 |
AlN (mp-661) | <0 0 1> | <1 0 1> | 162.1 |
AlN (mp-661) | <1 0 0> | <1 1 1> | 290.4 |
AlN (mp-661) | <1 1 0> | <1 0 0> | 54.9 |
AlN (mp-661) | <1 1 1> | <1 0 0> | 237.8 |
CeO2 (mp-20194) | <1 1 0> | <1 1 0> | 126.8 |
GaAs (mp-2534) | <1 1 1> | <0 0 1> | 240.9 |
LaAlO3 (mp-2920) | <0 0 1> | <0 0 1> | 26.8 |
LaAlO3 (mp-2920) | <1 0 0> | <1 0 0> | 73.2 |
LaAlO3 (mp-2920) | <1 0 1> | <1 0 1> | 227.0 |
GaN (mp-804) | <1 1 1> | <0 0 1> | 214.2 |
AlN (mp-661) | <1 0 1> | <1 0 0> | 219.5 |
CeO2 (mp-20194) | <1 0 0> | <1 0 0> | 91.5 |
CeO2 (mp-20194) | <1 1 1> | <1 1 0> | 253.5 |
GaAs (mp-2534) | <1 0 0> | <1 0 0> | 274.4 |
GaAs (mp-2534) | <1 1 0> | <1 1 0> | 95.1 |
BaF2 (mp-1029) | <1 0 0> | <1 0 0> | 274.4 |
BaF2 (mp-1029) | <1 1 0> | <1 0 0> | 347.6 |
GaN (mp-804) | <0 0 1> | <1 0 0> | 18.3 |
GaN (mp-804) | <1 0 0> | <1 1 0> | 158.4 |
GaN (mp-804) | <1 0 1> | <1 1 0> | 158.4 |
GaN (mp-804) | <1 1 0> | <1 0 0> | 146.4 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 187.4 |
SiO2 (mp-6930) | <1 0 0> | <1 0 0> | 54.9 |
SiO2 (mp-6930) | <1 0 1> | <1 0 0> | 274.4 |
SiO2 (mp-6930) | <1 1 0> | <1 0 0> | 146.4 |
SiO2 (mp-6930) | <1 1 1> | <1 0 0> | 311.0 |
KCl (mp-23193) | <1 0 0> | <1 1 0> | 126.8 |
KCl (mp-23193) | <1 1 0> | <1 0 0> | 183.0 |
DyScO3 (mp-31120) | <0 0 1> | <1 0 0> | 128.1 |
DyScO3 (mp-31120) | <0 1 0> | <1 0 0> | 91.5 |
DyScO3 (mp-31120) | <0 1 1> | <0 0 1> | 53.5 |
DyScO3 (mp-31120) | <1 0 1> | <1 1 1> | 165.9 |
DyScO3 (mp-31120) | <1 1 0> | <1 0 0> | 183.0 |
DyScO3 (mp-31120) | <1 1 1> | <1 1 0> | 285.2 |
InAs (mp-20305) | <1 0 0> | <1 0 0> | 347.6 |
InAs (mp-20305) | <1 1 0> | <1 0 0> | 311.0 |
InAs (mp-20305) | <1 1 1> | <0 0 1> | 187.4 |
ZnSe (mp-1190) | <1 0 0> | <1 0 0> | 274.4 |
ZnSe (mp-1190) | <1 1 0> | <1 1 0> | 95.1 |
ZnSe (mp-1190) | <1 1 1> | <0 0 1> | 240.9 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 80.3 |
KTaO3 (mp-3614) | <1 1 0> | <1 0 0> | 91.5 |
KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 26.8 |
LiF (mp-1138) | <1 0 0> | <1 1 0> | 253.5 |
Te2W (mp-22693) | <0 1 1> | <1 0 0> | 237.8 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 107.1 |
CdS (mp-672) | <1 0 0> | <1 1 1> | 290.4 |
CdS (mp-672) | <1 0 1> | <1 0 0> | 164.7 |
CdS (mp-672) | <1 1 1> | <1 0 0> | 311.0 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
15 | 11 | 3 | 0 | 0 | 0 |
11 | 15 | 3 | 0 | 0 | 0 |
3 | 3 | 17 | 0 | 0 | 0 |
0 | 0 | 0 | 1 | 0 | 0 |
0 | 0 | 0 | 0 | 1 | 0 |
0 | 0 | 0 | 0 | 0 | 2 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
133.8 | -93.7 | -6.5 | 0 | 0 | 0 |
-93.7 | 133.8 | -6.5 | 0 | 0 | 0 |
-6.5 | -6.5 | 61.9 | 0 | 0 | 0 |
0 | 0 | 0 | 1625.7 | 0 | 0 |
0 | 0 | 0 | 0 | 1625.7 | 0 |
0 | 0 | 0 | 0 | 0 | 455 |
Shear Modulus GV3 GPa |
Bulk Modulus KV9 GPa |
Shear Modulus GR1 GPa |
Bulk Modulus KR9 GPa |
Shear Modulus GVRH2 GPa |
Bulk Modulus KVRH9 GPa |
Elastic Anisotropy6.78 |
Poisson's Ratio0.40 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
MnCoSn (mp-1024996) | 0.0060 | 0.367 | 3 |
VFeSb (mp-1077808) | 0.0100 | 0.468 | 3 |
UCuSn (mp-1072756) | 0.0145 | 0.107 | 3 |
SrSbAu (mp-11815) | 0.0436 | 0.321 | 3 |
SrAgSb (mp-11217) | 0.0388 | 0.214 | 3 |
NiS2 (mp-849075) | 0.0444 | 1.104 | 2 |
Fe2Sn (mp-580763) | 0.0492 | 0.200 | 2 |
NbAu2 (mp-1606) | 0.0280 | 0.000 | 2 |
Ti2Sn (mp-30875) | 0.0153 | 0.000 | 2 |
In2Bi (mp-571172) | 0.0230 | 0.090 | 2 |
Ti (mp-72) | 0.2829 | 0.000 | 1 |
Li (mp-1063005) | 0.0259 | 0.019 | 1 |
Hf (mp-1009460) | 0.2723 | 0.045 | 1 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Hg |
Final Energy/Atom-0.3008 eV |
Corrected Energy-0.9023 eV
-0.9023 eV = -0.9023 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)