Final Magnetic Moment0.338 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 / Atom0.293 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.293 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. |
Density15.04 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToU + Hg |
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.
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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
LaAlO3 (mp-2920) | <0 0 1> | <1 0 0> | 204.4 |
LaAlO3 (mp-2920) | <1 0 0> | <1 0 1> | 140.4 |
LaAlO3 (mp-2920) | <1 0 1> | <1 0 0> | 220.1 |
LaAlO3 (mp-2920) | <1 1 0> | <1 0 1> | 252.8 |
LaAlO3 (mp-2920) | <1 1 1> | <1 0 1> | 252.8 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 162.9 |
AlN (mp-661) | <1 0 0> | <1 1 1> | 143.3 |
AlN (mp-661) | <1 0 1> | <1 0 0> | 125.8 |
AlN (mp-661) | <1 1 0> | <1 0 0> | 251.5 |
AlN (mp-661) | <1 1 1> | <1 0 0> | 251.5 |
CeO2 (mp-20194) | <1 0 0> | <1 0 0> | 235.8 |
CeO2 (mp-20194) | <1 1 0> | <0 0 1> | 349.1 |
CeO2 (mp-20194) | <1 1 1> | <0 0 1> | 162.9 |
SiO2 (mp-6930) | <1 0 0> | <1 0 0> | 345.9 |
SiO2 (mp-6930) | <1 0 1> | <1 0 0> | 251.5 |
SiO2 (mp-6930) | <1 1 0> | <1 1 0> | 326.8 |
KCl (mp-23193) | <1 0 0> | <1 1 0> | 81.7 |
KCl (mp-23193) | <1 1 0> | <1 0 0> | 235.8 |
GaAs (mp-2534) | <1 0 0> | <1 1 0> | 163.4 |
GaAs (mp-2534) | <1 1 1> | <1 0 0> | 110.0 |
BaF2 (mp-1029) | <1 0 0> | <1 1 0> | 81.7 |
BaF2 (mp-1029) | <1 1 0> | <0 0 1> | 279.3 |
BaF2 (mp-1029) | <1 1 1> | <0 0 1> | 69.8 |
GaN (mp-804) | <0 0 1> | <1 0 0> | 220.1 |
GaN (mp-804) | <1 0 0> | <0 0 1> | 186.2 |
GaN (mp-804) | <1 0 1> | <1 0 0> | 110.0 |
GaN (mp-804) | <1 1 0> | <1 0 0> | 141.5 |
GaN (mp-804) | <1 1 1> | <1 1 1> | 179.1 |
KTaO3 (mp-3614) | <1 0 0> | <1 1 0> | 81.7 |
KTaO3 (mp-3614) | <1 1 0> | <1 1 1> | 179.1 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 279.3 |
KCl (mp-23193) | <1 1 1> | <0 0 1> | 69.8 |
CdS (mp-672) | <0 0 1> | <1 1 0> | 136.1 |
CdS (mp-672) | <1 0 0> | <1 0 0> | 141.5 |
CdS (mp-672) | <1 0 1> | <1 0 0> | 235.8 |
CdS (mp-672) | <1 1 0> | <1 1 1> | 358.2 |
DyScO3 (mp-31120) | <0 0 1> | <1 1 0> | 217.8 |
DyScO3 (mp-31120) | <0 1 0> | <1 0 0> | 172.9 |
DyScO3 (mp-31120) | <1 0 0> | <1 0 0> | 314.4 |
DyScO3 (mp-31120) | <1 1 0> | <1 1 0> | 326.8 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 116.4 |
InAs (mp-20305) | <1 1 0> | <1 1 0> | 54.5 |
InAs (mp-20305) | <1 1 1> | <0 0 1> | 69.8 |
ZnSe (mp-1190) | <1 0 0> | <1 1 0> | 163.4 |
ZnSe (mp-1190) | <1 1 1> | <1 0 0> | 110.0 |
LiF (mp-1138) | <1 0 0> | <1 1 0> | 81.7 |
LiF (mp-1138) | <1 1 0> | <1 1 1> | 179.1 |
LiF (mp-1138) | <1 1 1> | <0 0 1> | 209.5 |
KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 372.4 |
Te2W (mp-22693) | <0 0 1> | <1 1 0> | 190.6 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
137 | 64 | 41 | 0 | 0 | 0 |
64 | 137 | 41 | 0 | 0 | 0 |
41 | 41 | 126 | 0 | 0 | 0 |
0 | 0 | 0 | 32 | 0 | 0 |
0 | 0 | 0 | 0 | 32 | 0 |
0 | 0 | 0 | 0 | 0 | 37 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
9.7 | -3.9 | -1.9 | 0 | 0 | 0 |
-3.9 | 9.7 | -1.9 | 0 | 0 | 0 |
-1.9 | -1.9 | 9.2 | 0 | 0 | 0 |
0 | 0 | 0 | 31.5 | 0 | 0 |
0 | 0 | 0 | 0 | 31.5 | 0 |
0 | 0 | 0 | 0 | 0 | 27.2 |
Shear Modulus GV37 GPa |
Bulk Modulus KV77 GPa |
Shear Modulus GR36 GPa |
Bulk Modulus KR76 GPa |
Shear Modulus GVRH37 GPa |
Bulk Modulus KVRH77 GPa |
Elastic Anisotropy0.13 |
Poisson's Ratio0.29 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
USnPd (mp-20762) | 0.0390 | 0.041 | 3 |
MnCoSn (mp-1024996) | 0.0551 | 0.553 | 3 |
VFeSb (mp-1077808) | 0.0579 | 0.468 | 3 |
ZrNiP (mp-21204) | 0.0741 | 0.501 | 3 |
USnPd (mp-1072260) | 0.0517 | 0.041 | 3 |
Th2Cu (mp-579718) | 0.0179 | 0.591 | 2 |
NiS2 (mp-849075) | 0.0528 | 1.104 | 2 |
U2Ti (mp-1709) | 0.0034 | 0.000 | 2 |
NbAu2 (mp-1606) | 0.0330 | 0.000 | 2 |
In2Bi (mp-571172) | 0.0380 | 0.090 | 2 |
Ti (mp-72) | 0.3426 | 0.000 | 1 |
Li (mp-1063005) | 0.0353 | 0.019 | 1 |
Hf (mp-1009460) | 0.3320 | 0.045 | 1 |
Hg (mp-10861) | 0.0609 | 0.003 | 1 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: U Hg |
Final Energy/Atom-3.6731 eV |
Corrected Energy-11.0194 eV
-11.0194 eV = -11.0194 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)