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-0.402 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. |
Density6.09 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 |
Topological ClassificationSM*
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SubclassificationESFD†
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Crossing TypePoint
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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) | <0 0 1> | <1 0 0> | 181.4 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 110.4 |
AlN (mp-661) | <1 0 1> | <1 1 1> | 192.0 |
CeO2 (mp-20194) | <1 1 0> | <1 0 0> | 120.9 |
GaAs (mp-2534) | <1 0 0> | <1 1 1> | 64.0 |
GaAs (mp-2534) | <1 1 0> | <1 0 0> | 90.7 |
BaF2 (mp-1029) | <1 0 0> | <1 1 1> | 320.0 |
GaN (mp-804) | <1 0 1> | <1 0 0> | 151.2 |
SiO2 (mp-6930) | <1 0 1> | <1 0 0> | 272.1 |
KCl (mp-23193) | <1 0 0> | <1 1 0> | 209.5 |
DyScO3 (mp-31120) | <0 1 1> | <1 0 0> | 332.6 |
LaAlO3 (mp-2920) | <1 1 0> | <1 0 0> | 120.9 |
AlN (mp-661) | <1 0 0> | <1 0 0> | 332.6 |
AlN (mp-661) | <1 1 0> | <1 0 0> | 241.9 |
CeO2 (mp-20194) | <1 1 1> | <0 0 1> | 147.2 |
ZnSe (mp-1190) | <1 1 0> | <1 0 0> | 90.7 |
KTaO3 (mp-3614) | <1 0 0> | <1 1 1> | 64.0 |
KTaO3 (mp-3614) | <1 1 0> | <1 0 0> | 90.7 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 110.4 |
CdS (mp-672) | <1 0 0> | <1 1 0> | 209.5 |
BaF2 (mp-1029) | <1 1 0> | <1 0 0> | 332.6 |
GaN (mp-804) | <0 0 1> | <1 0 1> | 142.9 |
GaN (mp-804) | <1 0 0> | <1 0 1> | 238.1 |
GaN (mp-804) | <1 1 0> | <1 0 0> | 332.6 |
LiF (mp-1138) | <1 1 0> | <1 0 0> | 90.7 |
LiF (mp-1138) | <1 1 1> | <0 0 1> | 110.4 |
Te2W (mp-22693) | <1 0 0> | <0 0 1> | 294.4 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 147.2 |
SiO2 (mp-6930) | <1 0 0> | <1 0 0> | 332.6 |
KCl (mp-23193) | <1 1 0> | <1 0 0> | 60.5 |
DyScO3 (mp-31120) | <0 0 1> | <0 0 1> | 184.0 |
DyScO3 (mp-31120) | <0 1 0> | <1 1 1> | 128.0 |
DyScO3 (mp-31120) | <1 0 0> | <1 0 0> | 90.7 |
DyScO3 (mp-31120) | <1 0 1> | <1 1 1> | 320.0 |
DyScO3 (mp-31120) | <1 1 0> | <1 1 1> | 64.0 |
YVO4 (mp-19133) | <1 0 0> | <1 0 0> | 241.9 |
YVO4 (mp-19133) | <1 0 1> | <1 0 1> | 142.9 |
YVO4 (mp-19133) | <1 1 0> | <1 0 0> | 272.1 |
Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 331.2 |
InAs (mp-20305) | <1 0 0> | <1 1 1> | 320.0 |
InAs (mp-20305) | <1 1 0> | <1 0 0> | 332.6 |
InAs (mp-20305) | <1 1 1> | <0 0 1> | 257.6 |
ZnSe (mp-1190) | <1 0 0> | <1 1 1> | 64.0 |
KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 110.4 |
CdS (mp-672) | <1 0 1> | <1 0 0> | 332.6 |
CdS (mp-672) | <1 1 1> | <1 0 0> | 211.7 |
Ag (mp-124) | <1 1 0> | <1 0 0> | 272.1 |
Ag (mp-124) | <1 1 1> | <0 0 1> | 257.6 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 0 1> | 331.2 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 257.6 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
119 | 73 | 67 | 0 | 0 | 0 |
73 | 119 | 67 | 0 | 0 | 0 |
67 | 67 | 157 | 0 | 0 | 0 |
0 | 0 | 0 | 68 | 0 | 0 |
0 | 0 | 0 | 0 | 68 | 0 |
0 | 0 | 0 | 0 | 0 | 23 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
14.6 | -7.3 | -3.1 | 0 | 0 | 0 |
-7.3 | 14.6 | -3.1 | 0 | 0 | 0 |
-3.1 | -3.1 | 9.1 | 0 | 0 | 0 |
0 | 0 | 0 | 14.7 | 0 | 0 |
0 | 0 | 0 | 0 | 14.7 | 0 |
0 | 0 | 0 | 0 | 0 | 43.8 |
Shear Modulus GV44 GPa |
Bulk Modulus KV90 GPa |
Shear Modulus GR35 GPa |
Bulk Modulus KR89 GPa |
Shear Modulus GVRH40 GPa |
Bulk Modulus KVRH89 GPa |
Elastic Anisotropy1.31 |
Poisson's Ratio0.31 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
SrMg6Si (mp-1099336) | 0.5267 | 0.228 | 3 |
CaZn3 (mp-1039262) | 0.1004 | 0.062 | 2 |
PrGa3 (mp-862756) | 0.0704 | 0.000 | 2 |
PmNi3 (mp-863718) | 0.0920 | 0.000 | 2 |
PrAl3 (mp-12553) | 0.0260 | 0.000 | 2 |
NdAl3 (mp-16513) | 0.0638 | 0.000 | 2 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Th Al |
Final Energy/Atom-5.0646 eV |
Corrected Energy-40.5165 eV
-40.5165 eV = -40.5165 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)