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 / Atom0.490 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.591 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. |
Density11.27 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToThCu2 + Th |
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*
|
SubclassificationESFD†
|
Crossing TypePoint
|
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> | 24.9 |
LaAlO3 (mp-2920) | <1 0 0> | <1 0 0> | 217.7 |
LaAlO3 (mp-2920) | <1 0 1> | <0 0 1> | 74.7 |
LaAlO3 (mp-2920) | <1 1 0> | <1 0 0> | 251.2 |
LaAlO3 (mp-2920) | <1 1 1> | <0 0 1> | 124.5 |
AlN (mp-661) | <0 0 1> | <1 0 0> | 16.7 |
AlN (mp-661) | <1 0 0> | <1 1 0> | 145.0 |
AlN (mp-661) | <1 0 1> | <1 1 0> | 145.0 |
AlN (mp-661) | <1 1 0> | <1 0 0> | 134.0 |
AlN (mp-661) | <1 1 1> | <0 0 1> | 199.2 |
CeO2 (mp-20194) | <1 0 0> | <1 0 0> | 117.2 |
CeO2 (mp-20194) | <1 1 0> | <1 0 0> | 83.7 |
CeO2 (mp-20194) | <1 1 1> | <1 0 0> | 318.2 |
GaAs (mp-2534) | <1 0 0> | <1 1 0> | 174.0 |
GaAs (mp-2534) | <1 1 0> | <1 0 0> | 234.4 |
GaAs (mp-2534) | <1 1 1> | <1 0 0> | 117.2 |
BaF2 (mp-1029) | <1 0 0> | <1 1 0> | 116.0 |
BaF2 (mp-1029) | <1 1 0> | <1 0 0> | 167.4 |
GaN (mp-804) | <1 0 1> | <1 0 0> | 134.0 |
GaN (mp-804) | <1 1 0> | <1 0 0> | 117.2 |
SiO2 (mp-6930) | <1 0 0> | <1 0 0> | 134.0 |
SiO2 (mp-6930) | <1 1 0> | <1 0 0> | 184.2 |
SiO2 (mp-6930) | <1 1 1> | <1 0 0> | 267.9 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 174.3 |
GaN (mp-804) | <1 0 0> | <1 0 0> | 16.7 |
GaN (mp-804) | <1 1 1> | <1 0 0> | 251.2 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 298.7 |
SiO2 (mp-6930) | <1 0 1> | <1 0 1> | 270.0 |
KCl (mp-23193) | <1 0 0> | <0 0 1> | 124.5 |
KCl (mp-23193) | <1 1 0> | <1 1 0> | 58.0 |
DyScO3 (mp-31120) | <0 1 0> | <1 0 0> | 83.7 |
DyScO3 (mp-31120) | <0 1 1> | <1 0 0> | 217.7 |
DyScO3 (mp-31120) | <1 1 0> | <1 0 0> | 251.2 |
KCl (mp-23193) | <1 1 1> | <0 0 1> | 74.7 |
DyScO3 (mp-31120) | <0 0 1> | <1 0 0> | 150.7 |
DyScO3 (mp-31120) | <1 0 0> | <1 0 0> | 234.4 |
DyScO3 (mp-31120) | <1 0 1> | <1 0 0> | 217.7 |
InAs (mp-20305) | <1 0 0> | <1 1 0> | 116.0 |
InAs (mp-20305) | <1 1 0> | <1 0 0> | 167.4 |
ZnSe (mp-1190) | <1 0 0> | <1 1 0> | 174.0 |
ZnSe (mp-1190) | <1 1 0> | <1 0 0> | 234.4 |
KTaO3 (mp-3614) | <1 0 0> | <1 1 0> | 232.0 |
KTaO3 (mp-3614) | <1 1 0> | <1 1 1> | 191.1 |
KTaO3 (mp-3614) | <1 1 1> | <1 0 0> | 217.7 |
ZnSe (mp-1190) | <1 1 1> | <1 0 0> | 117.2 |
CdS (mp-672) | <0 0 1> | <1 0 0> | 117.2 |
CdS (mp-672) | <1 1 1> | <1 0 0> | 318.2 |
CdS (mp-672) | <1 0 0> | <1 1 1> | 114.7 |
CdS (mp-672) | <1 0 1> | <1 1 1> | 229.3 |
Te2W (mp-22693) | <0 1 0> | <1 0 0> | 167.4 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
83 | 88 | -19 | 0 | 0 | 0 |
88 | 83 | -19 | 0 | 0 | 0 |
-19 | -19 | 153 | 0 | 0 | 0 |
0 | 0 | 0 | 28 | 0 | 0 |
0 | 0 | 0 | 0 | 28 | 0 |
0 | 0 | 0 | 0 | 0 | -2 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
-101.9 | 107.9 | 0.8 | 0 | 0 | 0 |
107.9 | -101.9 | 0.8 | 0 | 0 | 0 |
0.8 | 0.8 | 6.7 | 0 | 0 | 0 |
0 | 0 | 0 | 36 | 0 | 0 |
0 | 0 | 0 | 0 | 36 | 0 |
0 | 0 | 0 | 0 | 0 | -419.5 |
Shear Modulus GV29 GPa |
Bulk Modulus KV47 GPa |
Shear Modulus GR-7 GPa |
Bulk Modulus KR46 GPa |
Shear Modulus GVRH11 GPa |
Bulk Modulus KVRH46 GPa |
Elastic Anisotropy-26.68 |
Poisson's Ratio0.39 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
USnPd (mp-20762) | 0.0458 | 0.041 | 3 |
MnCoSn (mp-1024996) | 0.0727 | 0.553 | 3 |
VFeSb (mp-1077808) | 0.0753 | 0.468 | 3 |
ZrNiP (mp-21204) | 0.0597 | 0.501 | 3 |
USnPd (mp-1072260) | 0.0406 | 0.041 | 3 |
NiS2 (mp-849075) | 0.0660 | 1.104 | 2 |
U2Ti (mp-1709) | 0.0203 | 0.000 | 2 |
UHg2 (mp-1754) | 0.0179 | 0.293 | 2 |
NbAu2 (mp-1606) | 0.0507 | 0.000 | 2 |
In2Bi (mp-571172) | 0.0557 | 0.090 | 2 |
Ti (mp-72) | 0.3590 | 0.000 | 1 |
Li (mp-1063005) | 0.0530 | 0.019 | 1 |
Hf (mp-1009460) | 0.3485 | 0.045 | 1 |
Hg (mp-10861) | 0.0784 | 0.003 | 1 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Th Cu_pv |
Final Energy/Atom-5.8189 eV |
Corrected Energy-17.4568 eV
-17.4568 eV = -17.4568 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)